N-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]-N-methyloxan-4-amine;N'-[[5-[6-[ethyl(pyridin-4-ylmethyl)amino]-3-pyridinyl]-2H-pyrrol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine;methane;N-[[2-[4-(methoxymethyl)cyclohexyl]pyrazol-3-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[5-[4-(2-pyridazin-4-yloxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine

C84H132N18O4 — CID 160599088

IUPACN-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]-N-methyloxan-4-amine;N'-[[5-[6-[ethyl(pyridin-4-ylmethyl)amino]-3-pyridinyl]-2H-pyrrol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine;methane;N-[[2-[4-(methoxymethyl)cyclohexyl]pyrazol-3-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[5-[4-(2-pyridazin-4-yloxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine
SMILESC.C.C.CCCCN(C)Cc1ccnn1C1CCC(COC)CC1.CCCCN(C)Cc1cn[nH]c1-c1ccc(N(C)C2CCOCC2)cc1.CCCCN(C)Cc1cn[nH]c1-c1ccc(OCCOc2ccnnc2)cc1.CCN(Cc1ccncc1)c1ccc(C2=NCC=C2CN(C)CCNC)cn1
InChIInChI=1S/C22H30N6.C21H27N5O2.C21H32N4O.C17H31N3O.3CH4/c1-4-28(16-18-7-10-24-11-8-18)21-6-5-19(15-26-21)22-20(9-12-25-22)17-27(3)14-13-23-2;1-3-4-11-26(2)16-18-14-24-25-21(18)17-5-7-19(8-6-17)27-12-13-28-20-9-10-22-23-15-20;1-4-5-12-24(2)16-18-15-22-23-21(18)17-6-8-19(9-7-17)25(3)20-10-13-26-14-11-20;1-4-5-12-19(2)13-17-10-11-18-20(17)16-8-6-15(7-9-16)14-21-3;;;/h5-11,15,23H,4,12-14,16-17H2,1-3H3;5-10,14-15H,3-4,11-13,16H2,1-2H3,(H,24,25);6-9,15,20H,4-5,10-14,16H2,1-3H3,(H,22,23);10-11,15-16H,4-9,12-14H2,1-3H3;3*1H4
InChIKeyREAMQPNMPVSGNT-UHFFFAOYSA-N
MW1458.10 g/mol
LogP15.26
Rot. Bonds37

About N-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]-N-methyloxan-4-amine;N'-[[5-[6-[ethyl(pyridin-4-ylmethyl)amino]-3-pyridinyl]-2H-pyrrol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine;methane;N-[[2-[4-(methoxymethyl)cyclohexyl]pyrazol-3-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[5-[4-(2-pyridazin-4-yloxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine

N-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]-N-methyloxan-4-amine;N'-[[5-[6-[ethyl(pyridin-4-ylmethyl)amino]-3-pyridinyl]-2H-pyrrol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine;methane;N-[[2-[4-(methoxymethyl)cyclohexyl]pyrazol-3-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[5-[4-(2-pyridazin-4-yloxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine (PubChem CID 160599088) has the molecular formula C84H132N18O4 and a molecular weight of 1458.10 g/mol. Its IUPAC name is N-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]-N-methyloxan-4-amine;N'-[[5-[6-[ethyl(pyridin-4-ylmethyl)amino]-3-pyridinyl]-2H-pyrrol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine;methane;N-[[2-[4-(methoxymethyl)cyclohexyl]pyrazol-3-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[5-[4-(2-pyridazin-4-yloxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]-N-methyloxan-4-amine;N'-[[5-[6-[ethyl(pyridin-4-ylmethyl)amino]-3-pyridinyl]-2H-pyrrol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine;methane;N-[[2-[4-(methoxymethyl)cyclohexyl]pyrazol-3-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[5-[4-(2-pyridazin-4-yloxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine
PubChem CID160599088
Molecular FormulaC84H132N18O4
Molecular Weight1458.10 g/mol
Exact Mass1457.07
IUPAC NameN-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]-N-methyloxan-4-amine;N'-[[5-[6-[ethyl(pyridin-4-ylmethyl)amino]-3-pyridinyl]-2H-pyrrol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine;methane;N-[[2-[4-(methoxymethyl)cyclohexyl]pyrazol-3-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[5-[4-(2-pyridazin-4-yloxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine
SMILESC.C.C.CCCCN(C)Cc1ccnn1C1CCC(COC)CC1.CCCCN(C)Cc1cn[nH]c1-c1ccc(N(C)C2CCOCC2)cc1.CCCCN(C)Cc1cn[nH]c1-c1ccc(OCCOc2ccnnc2)cc1.CCN(Cc1ccncc1)c1ccc(C2=NCC=C2CN(C)CCNC)cn1
InChIInChI=1S/C22H30N6.C21H27N5O2.C21H32N4O.C17H31N3O.3CH4/c1-4-28(16-18-7-10-24-11-8-18)21-6-5-19(15-26-21)22-20(9-12-25-22)17-27(3)14-13-23-2;1-3-4-11-26(2)16-18-14-24-25-21(18)17-5-7-19(8-6-17)27-12-13-28-20-9-10-22-23-15-20;1-4-5-12-24(2)16-18-15-22-23-21(18)17-6-8-19(9-7-17)25(3)20-10-13-26-14-11-20;1-4-5-12-19(2)13-17-10-11-18-20(17)16-8-6-15(7-9-16)14-21-3;;;/h5-11,15,23H,4,12-14,16-17H2,1-3H3;5-10,14-15H,3-4,11-13,16H2,1-2H3,(H,24,25);6-9,15,20H,4-5,10-14,16H2,1-3H3,(H,22,23);10-11,15-16H,4-9,12-14H2,1-3H3;3*1H4
InChIKeyREAMQPNMPVSGNT-UHFFFAOYSA-N
XLogP15.26
TPSA207.49 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds37
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001458.10
LogP ≤ 515.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]-N-methyloxan-4-amine;N'-[[5-[6-[ethyl(pyridin-4-ylmethyl)amino]-3-pyridinyl]-2H-pyrrol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine;methane;N-[[2-[4-(methoxymethyl)cyclohexyl]pyrazol-3-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[5-[4-(2-pyridazin-4-yloxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]-N-methyloxan-4-amine;N'-[[5-[6-[ethyl(pyridin-4-ylmethyl)amino]-3-pyridinyl]-2H-pyrrol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine;methane;N-[[2-[4-(methoxymethyl)cyclohexyl]pyrazol-3-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[5-[4-(2-pyridazin-4-yloxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine?
The IUPAC name of N-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]-N-methyloxan-4-amine;N'-[[5-[6-[ethyl(pyridin-4-ylmethyl)amino]-3-pyridinyl]-2H-pyrrol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine;methane;N-[[2-[4-(methoxymethyl)cyclohexyl]pyrazol-3-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[5-[4-(2-pyridazin-4-yloxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine (CID 160599088) is N-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]-N-methyloxan-4-amine;N'-[[5-[6-[ethyl(pyridin-4-ylmethyl)amino]-3-pyridinyl]-2H-pyrrol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine;methane;N-[[2-[4-(methoxymethyl)cyclohexyl]pyrazol-3-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[5-[4-(2-pyridazin-4-yloxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine.
What is the SMILES notation for N-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]-N-methyloxan-4-amine;N'-[[5-[6-[ethyl(pyridin-4-ylmethyl)amino]-3-pyridinyl]-2H-pyrrol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine;methane;N-[[2-[4-(methoxymethyl)cyclohexyl]pyrazol-3-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[5-[4-(2-pyridazin-4-yloxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine?
The canonical SMILES for N-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]-N-methyloxan-4-amine;N'-[[5-[6-[ethyl(pyridin-4-ylmethyl)amino]-3-pyridinyl]-2H-pyrrol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine;methane;N-[[2-[4-(methoxymethyl)cyclohexyl]pyrazol-3-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[5-[4-(2-pyridazin-4-yloxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine is C.C.C.CCCCN(C)Cc1ccnn1C1CCC(COC)CC1.CCCCN(C)Cc1cn[nH]c1-c1ccc(N(C)C2CCOCC2)cc1.CCCCN(C)Cc1cn[nH]c1-c1ccc(OCCOc2ccnnc2)cc1.CCN(Cc1ccncc1)c1ccc(C2=NCC=C2CN(C)CCNC)cn1.
What is the InChIKey of N-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]-N-methyloxan-4-amine;N'-[[5-[6-[ethyl(pyridin-4-ylmethyl)amino]-3-pyridinyl]-2H-pyrrol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine;methane;N-[[2-[4-(methoxymethyl)cyclohexyl]pyrazol-3-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[5-[4-(2-pyridazin-4-yloxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine?
The InChIKey is REAMQPNMPVSGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6.C21H27N5O2.C21H32N4O.C17H31N3O.3CH4/c1-4-28(16-18-7-10-24-11-8-18)21-6-5-19(15-26-21)22-20(9-12-25-22)17-27(3)14-13-23-2;1-3-4-11-26(2)16-18-14-24-25-21(18)17-5-7-19(8-6-17)27-12-13-28-20-9-10-22-23-15-20;1-4-5-12-24(2)16-18-15-22-23-21(18)17-6-8-19(9-7-17)25(3)20-10-13-26-14-11-20;1-4-5-12-19(2)13-17-10-11-18-20(17)16-8-6-15(7-9-16)14-21-3;;;/h5-11,15,23H,4,12-14,16-17H2,1-3H3;5-10,14-15H,3-4,11-13,16H2,1-2H3,(H,24,25);6-9,15,20H,4-5,10-14,16H2,1-3H3,(H,22,23);10-11,15-16H,4-9,12-14H2,1-3H3;3*1H4.
What are the key properties of N-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]-N-methyloxan-4-amine;N'-[[5-[6-[ethyl(pyridin-4-ylmethyl)amino]-3-pyridinyl]-2H-pyrrol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine;methane;N-[[2-[4-(methoxymethyl)cyclohexyl]pyrazol-3-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[5-[4-(2-pyridazin-4-yloxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine?
N-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]-N-methyloxan-4-amine;N'-[[5-[6-[ethyl(pyridin-4-ylmethyl)amino]-3-pyridinyl]-2H-pyrrol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine;methane;N-[[2-[4-(methoxymethyl)cyclohexyl]pyrazol-3-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[5-[4-(2-pyridazin-4-yloxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine has a molecular weight of 1458.10 g/mol, XLogP of 15.26, 37 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]-N-methyloxan-4-amine;N'-[[5-[6-[ethyl(pyridin-4-ylmethyl)amino]-3-pyridinyl]-2H-pyrrol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine;methane;N-[[2-[4-(methoxymethyl)cyclohexyl]pyrazol-3-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[5-[4-(2-pyridazin-4-yloxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine is sourced from PubChem (CID 160599088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).