2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[butyl(ethyl)amino]quinolin-3-yl]methyl]guanidine

C27H33F6N7 — CID 144627435

IUPAC2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[butyl(ethyl)amino]quinolin-3-yl]methyl]guanidine
SMILESCCCCN(CC)c1nc2ccccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)/C(N)=N/N(C)N
InChIInChI=1S/C27H33F6N7/c1-4-6-11-39(5-2)24-20(14-19-9-7-8-10-23(19)36-24)17-40(25(34)37-38(3)35)16-18-12-21(26(28,29)30)15-22(13-18)27(31,32)33/h7-10,12-15H,4-6,11,16-17,35H2,1-3H3,(H2,34,37)
InChIKeyLOHUTSOQKSYQPB-UHFFFAOYSA-N
MW569.60 g/mol
LogP5.94
Rot. Bonds10

About 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[butyl(ethyl)amino]quinolin-3-yl]methyl]guanidine

2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[butyl(ethyl)amino]quinolin-3-yl]methyl]guanidine (PubChem CID 144627435) has the molecular formula C27H33F6N7 and a molecular weight of 569.60 g/mol. Its IUPAC name is 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[butyl(ethyl)amino]quinolin-3-yl]methyl]guanidine.

Molecular Properties

Compound Name2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[butyl(ethyl)amino]quinolin-3-yl]methyl]guanidine
PubChem CID144627435
Molecular FormulaC27H33F6N7
Molecular Weight569.60 g/mol
Exact Mass569.27
IUPAC Name2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[butyl(ethyl)amino]quinolin-3-yl]methyl]guanidine
SMILESCCCCN(CC)c1nc2ccccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)/C(N)=N/N(C)N
InChIInChI=1S/C27H33F6N7/c1-4-6-11-39(5-2)24-20(14-19-9-7-8-10-23(19)36-24)17-40(25(34)37-38(3)35)16-18-12-21(26(28,29)30)15-22(13-18)27(31,32)33/h7-10,12-15H,4-6,11,16-17,35H2,1-3H3,(H2,34,37)
InChIKeyLOHUTSOQKSYQPB-UHFFFAOYSA-N
XLogP5.94
TPSA87.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.60
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-Methyl-2-(1-piperidinyl)quinoline
CID 230710
6-(3-aminophenyl)-N-tert-butyl-2-(trifluoromethyl)quinazolin-4-amine
CID 5288016
1-(2-Methylphenyl)-4-methylamino-6-methyl-2,3-dihydropyrrolo(3,2-c)quinoline
CID 3081211
1-[2-(Dimethylamino)quinolin-4-yl]-3-phenylurea
CID 2824465
7-[[[3-[(Dimethylamino)methyl]phenyl]amino]methyl]quinolin-2-Amine
CID 91971387
5-[[3-(Aminomethyl)phenyl]methyl]-3-Pentyl-Quinolin-2-Amine
CID 121231447
7-[[[3-(Dimethylamino)phenyl]methylamino]methyl]quinolin-2-Amine
CID 121596956
4,6-dimethyl-N-phenylquinolin-2-amine
CID 687170
ST4118890
CID 657773
N,N-diethyl-4-methylquinolin-2-amine
CID 685004
N-cyclohexyl-4-methylquinolin-2-amine
CID 777799
Drl-17822
CID 58689743

Frequently Asked Questions

What is the IUPAC name of 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[butyl(ethyl)amino]quinolin-3-yl]methyl]guanidine?
The IUPAC name of 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[butyl(ethyl)amino]quinolin-3-yl]methyl]guanidine (CID 144627435) is 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[butyl(ethyl)amino]quinolin-3-yl]methyl]guanidine.
What is the SMILES notation for 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[butyl(ethyl)amino]quinolin-3-yl]methyl]guanidine?
The canonical SMILES for 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[butyl(ethyl)amino]quinolin-3-yl]methyl]guanidine is CCCCN(CC)c1nc2ccccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)/C(N)=N/N(C)N.
What is the InChIKey of 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[butyl(ethyl)amino]quinolin-3-yl]methyl]guanidine?
The InChIKey is LOHUTSOQKSYQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F6N7/c1-4-6-11-39(5-2)24-20(14-19-9-7-8-10-23(19)36-24)17-40(25(34)37-38(3)35)16-18-12-21(26(28,29)30)15-22(13-18)27(31,32)33/h7-10,12-15H,4-6,11,16-17,35H2,1-3H3,(H2,34,37).
What are the key properties of 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[butyl(ethyl)amino]quinolin-3-yl]methyl]guanidine?
2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[butyl(ethyl)amino]quinolin-3-yl]methyl]guanidine has a molecular weight of 569.60 g/mol, XLogP of 5.94, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[butyl(ethyl)amino]quinolin-3-yl]methyl]guanidine is sourced from PubChem (CID 144627435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).