4-[4-(diethylaminomethyl)piperidin-1-yl]-3-methylaniline;N-[4-[4-[4-(diethylaminomethyl)piperidin-1-yl]-3-methylphenyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl formate;hydrochloride

C61H96ClN7O9S2 — CID 159406148

IUPAC4-[4-(diethylaminomethyl)piperidin-1-yl]-3-methylaniline;N-[4-[4-[4-(diethylaminomethyl)piperidin-1-yl]-3-methylphenyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl formate;hydrochloride
SMILESCCN(CC)CC1CCN(c2ccc(CC(=O)CCN(C)S(=O)(=O)c3c(C)cc(OC)cc3C)cc2C)CC1.CCN(CC)CC1CCN(c2ccc(N)cc2C)CC1.COc1cc(C)c(S(=O)(=O)N(C)CCOC=O)c(C)c1.Cl
InChIInChI=1S/C31H47N3O4S.C17H29N3.C13H19NO5S.ClH/c1-8-33(9-2)22-26-12-16-34(17-13-26)30-11-10-27(18-23(30)3)21-28(35)14-15-32(6)39(36,37)31-24(4)19-29(38-7)20-25(31)5;1-4-19(5-2)13-15-8-10-20(11-9-15)17-7-6-16(18)12-14(17)3;1-10-7-12(18-4)8-11(2)13(10)20(16,17)14(3)5-6-19-9-15;/h10-11,18-20,26H,8-9,12-17,21-22H2,1-7H3;6-7,12,15H,4-5,8-11,13,18H2,1-3H3;7-9H,5-6H2,1-4H3;1H
InChIKeyITFFINWUPZDTSB-UHFFFAOYSA-N
MW1171.07 g/mol
LogP9.66
Rot. Bonds25

About 4-[4-(diethylaminomethyl)piperidin-1-yl]-3-methylaniline;N-[4-[4-[4-(diethylaminomethyl)piperidin-1-yl]-3-methylphenyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl formate;hydrochloride

4-[4-(diethylaminomethyl)piperidin-1-yl]-3-methylaniline;N-[4-[4-[4-(diethylaminomethyl)piperidin-1-yl]-3-methylphenyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl formate;hydrochloride (PubChem CID 159406148) has the molecular formula C61H96ClN7O9S2 and a molecular weight of 1171.07 g/mol. Its IUPAC name is 4-[4-(diethylaminomethyl)piperidin-1-yl]-3-methylaniline;N-[4-[4-[4-(diethylaminomethyl)piperidin-1-yl]-3-methylphenyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl formate;hydrochloride.

Molecular Properties

Compound Name4-[4-(diethylaminomethyl)piperidin-1-yl]-3-methylaniline;N-[4-[4-[4-(diethylaminomethyl)piperidin-1-yl]-3-methylphenyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl formate;hydrochloride
PubChem CID159406148
Molecular FormulaC61H96ClN7O9S2
Molecular Weight1171.07 g/mol
Exact Mass1169.64
IUPAC Name4-[4-(diethylaminomethyl)piperidin-1-yl]-3-methylaniline;N-[4-[4-[4-(diethylaminomethyl)piperidin-1-yl]-3-methylphenyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl formate;hydrochloride
SMILESCCN(CC)CC1CCN(c2ccc(CC(=O)CCN(C)S(=O)(=O)c3c(C)cc(OC)cc3C)cc2C)CC1.CCN(CC)CC1CCN(c2ccc(N)cc2C)CC1.COc1cc(C)c(S(=O)(=O)N(C)CCOC=O)c(C)c1.Cl
InChIInChI=1S/C31H47N3O4S.C17H29N3.C13H19NO5S.ClH/c1-8-33(9-2)22-26-12-16-34(17-13-26)30-11-10-27(18-23(30)3)21-28(35)14-15-32(6)39(36,37)31-24(4)19-29(38-7)20-25(31)5;1-4-19(5-2)13-15-8-10-20(11-9-15)17-7-6-16(18)12-14(17)3;1-10-7-12(18-4)8-11(2)13(10)20(16,17)14(3)5-6-19-9-15;/h10-11,18-20,26H,8-9,12-17,21-22H2,1-7H3;6-7,12,15H,4-5,8-11,13,18H2,1-3H3;7-9H,5-6H2,1-4H3;1H
InChIKeyITFFINWUPZDTSB-UHFFFAOYSA-N
XLogP9.66
TPSA175.57 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001171.07
LogP ≤ 59.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[4-(diethylaminomethyl)piperidin-1-yl]-3-methylaniline;N-[4-[4-[4-(diethylaminomethyl)piperidin-1-yl]-3-methylphenyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl formate;hydrochloride with MolForge

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Related Compounds

N-[4-[6-[4-(diethylaminomethyl)piperidin-1-yl]pyridazin-3-yl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 58116138
N-[5-[4-[4-(dimethylamino)piperidin-1-yl]-3-methylphenyl]-3-oxopentyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 58116368
N-[4-(4-aminophenyl)-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 58116192
N-[4-[4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-3-methylphenyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;N,N-dimethyl-2-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]ethanamine;N,N-dimethyl-2-piperidin-4-ylethanamine;1-fluoro-2-methyl-4-nitrobenzene;hydrochloride
CID 159745291
4-methoxy-N,2,6-trimethyl-N-[4-[4-[4-(methylamino)piperidin-1-yl]phenyl]-3-oxobutyl]benzenesulfonamide
CID 58116179
4-methoxy-N,2,6-trimethyl-N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]-3-oxobutyl]benzenesulfonamide
CID 58116121
N-[4-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylphenyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 58116404
tert-butyl N-[1-[4-[4-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-2-oxobutyl]phenyl]piperidin-4-yl]-N-methylcarbamate;4-methoxy-N,2,6-trimethyl-N-[4-[4-[4-(methylamino)piperidin-1-yl]phenyl]-3-oxobutyl]benzenesulfonamide
CID 158207028
N-[4-[2-[2-(dimethylamino)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 58116413
2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[1-(1-methylpyridin-1-ium-4-yl)piperidin-4-yl]methyl]acetamide iodide
CID 162339691
2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[1-(1-methyl-2H-pyridin-4-yl)piperidin-4-yl]methyl]acetamide
CID 68644127
4-methoxy-N,2,6-trimethyl-N-[3-oxo-4-(1-piperidin-4-ylpiperidin-4-yl)butyl]benzenesulfonamide
CID 58116191

Frequently Asked Questions

What is the IUPAC name of 4-[4-(diethylaminomethyl)piperidin-1-yl]-3-methylaniline;N-[4-[4-[4-(diethylaminomethyl)piperidin-1-yl]-3-methylphenyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl formate;hydrochloride?
The IUPAC name of 4-[4-(diethylaminomethyl)piperidin-1-yl]-3-methylaniline;N-[4-[4-[4-(diethylaminomethyl)piperidin-1-yl]-3-methylphenyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl formate;hydrochloride (CID 159406148) is 4-[4-(diethylaminomethyl)piperidin-1-yl]-3-methylaniline;N-[4-[4-[4-(diethylaminomethyl)piperidin-1-yl]-3-methylphenyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl formate;hydrochloride.
What is the SMILES notation for 4-[4-(diethylaminomethyl)piperidin-1-yl]-3-methylaniline;N-[4-[4-[4-(diethylaminomethyl)piperidin-1-yl]-3-methylphenyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl formate;hydrochloride?
The canonical SMILES for 4-[4-(diethylaminomethyl)piperidin-1-yl]-3-methylaniline;N-[4-[4-[4-(diethylaminomethyl)piperidin-1-yl]-3-methylphenyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl formate;hydrochloride is CCN(CC)CC1CCN(c2ccc(CC(=O)CCN(C)S(=O)(=O)c3c(C)cc(OC)cc3C)cc2C)CC1.CCN(CC)CC1CCN(c2ccc(N)cc2C)CC1.COc1cc(C)c(S(=O)(=O)N(C)CCOC=O)c(C)c1.Cl.
What is the InChIKey of 4-[4-(diethylaminomethyl)piperidin-1-yl]-3-methylaniline;N-[4-[4-[4-(diethylaminomethyl)piperidin-1-yl]-3-methylphenyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl formate;hydrochloride?
The InChIKey is ITFFINWUPZDTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N3O4S.C17H29N3.C13H19NO5S.ClH/c1-8-33(9-2)22-26-12-16-34(17-13-26)30-11-10-27(18-23(30)3)21-28(35)14-15-32(6)39(36,37)31-24(4)19-29(38-7)20-25(31)5;1-4-19(5-2)13-15-8-10-20(11-9-15)17-7-6-16(18)12-14(17)3;1-10-7-12(18-4)8-11(2)13(10)20(16,17)14(3)5-6-19-9-15;/h10-11,18-20,26H,8-9,12-17,21-22H2,1-7H3;6-7,12,15H,4-5,8-11,13,18H2,1-3H3;7-9H,5-6H2,1-4H3;1H.
What are the key properties of 4-[4-(diethylaminomethyl)piperidin-1-yl]-3-methylaniline;N-[4-[4-[4-(diethylaminomethyl)piperidin-1-yl]-3-methylphenyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl formate;hydrochloride?
4-[4-(diethylaminomethyl)piperidin-1-yl]-3-methylaniline;N-[4-[4-[4-(diethylaminomethyl)piperidin-1-yl]-3-methylphenyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl formate;hydrochloride has a molecular weight of 1171.07 g/mol, XLogP of 9.66, 25 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(diethylaminomethyl)piperidin-1-yl]-3-methylaniline;N-[4-[4-[4-(diethylaminomethyl)piperidin-1-yl]-3-methylphenyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl formate;hydrochloride is sourced from PubChem (CID 159406148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).