4-[3-[(1-benzyl-4-phenylcyclohexyl)amino]-1-phenylpropyl]pyridine-2,3,6-triamine

C33H39N5 — CID 145371897

IUPAC4-[3-[(1-benzyl-4-phenylcyclohexyl)amino]-1-phenylpropyl]pyridine-2,3,6-triamine
SMILESNc1cc(C(CCNC2(Cc3ccccc3)CCC(c3ccccc3)CC2)c2ccccc2)c(N)c(N)n1
InChIInChI=1S/C33H39N5/c34-30-22-29(31(35)32(36)38-30)28(27-14-8-3-9-15-27)18-21-37-33(23-24-10-4-1-5-11-24)19-16-26(17-20-33)25-12-6-2-7-13-25/h1-15,22,26,28,37H,16-21,23,35H2,(H4,34,36,38)
InChIKeyMJXFDDMJEDAOSF-UHFFFAOYSA-N
MW505.71 g/mol
LogP6.28
Rot. Bonds9

About 4-[3-[(1-benzyl-4-phenylcyclohexyl)amino]-1-phenylpropyl]pyridine-2,3,6-triamine

4-[3-[(1-benzyl-4-phenylcyclohexyl)amino]-1-phenylpropyl]pyridine-2,3,6-triamine (PubChem CID 145371897) has the molecular formula C33H39N5 and a molecular weight of 505.71 g/mol. Its IUPAC name is 4-[3-[(1-benzyl-4-phenylcyclohexyl)amino]-1-phenylpropyl]pyridine-2,3,6-triamine.

Molecular Properties

Compound Name4-[3-[(1-benzyl-4-phenylcyclohexyl)amino]-1-phenylpropyl]pyridine-2,3,6-triamine
PubChem CID145371897
Molecular FormulaC33H39N5
Molecular Weight505.71 g/mol
Exact Mass505.32
IUPAC Name4-[3-[(1-benzyl-4-phenylcyclohexyl)amino]-1-phenylpropyl]pyridine-2,3,6-triamine
SMILESNc1cc(C(CCNC2(Cc3ccccc3)CCC(c3ccccc3)CC2)c2ccccc2)c(N)c(N)n1
InChIInChI=1S/C33H39N5/c34-30-22-29(31(35)32(36)38-30)28(27-14-8-3-9-15-27)18-21-37-33(23-24-10-4-1-5-11-24)19-16-26(17-20-33)25-12-6-2-7-13-25/h1-15,22,26,28,37H,16-21,23,35H2,(H4,34,36,38)
InChIKeyMJXFDDMJEDAOSF-UHFFFAOYSA-N
XLogP6.28
TPSA102.98 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.71
LogP ≤ 56.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

7-[3-[(1-methyl-4-phenylcyclohexyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 155099281
4-[3-(2-benzyl-1,3-dioxolan-2-yl)-1-phenylpropyl]pyridine-2,3,6-triamine
CID 130451185
4-(1-phenyl-3-phenylmethoxypropyl)pyridine-2,3,6-triamine
CID 145371683
4-[1-phenyl-3-[[4-(trifluoromethyl)phenyl]methylamino]propyl]pyridine-2,3,6-triamine
CID 145371800
7-[1-phenyl-3-[[(1S,3R)-3-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 155099329
7-[1-phenyl-3-[(4-pyridin-3-ylcyclohexyl)amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 145371733
7-[1-phenyl-3-[[(3R,6S)-6-phenyloxan-3-yl]amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 155099382
1-(aminomethyl)-N-pent-3-ynyl-4-phenylcyclohexan-1-amine
CID 116643370
3-[[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]amino]methyl]benzamide
CID 145371690
7-[1-phenyl-3-[(3-phenyl-1-adamantyl)amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 145371843
7-[3-[(4-butyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 145371661
7-[1-(5-fluoro-3-pyridinyl)-3-[(4-phenylcyclohexyl)amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 130431144

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1-benzyl-4-phenylcyclohexyl)amino]-1-phenylpropyl]pyridine-2,3,6-triamine?
The IUPAC name of 4-[3-[(1-benzyl-4-phenylcyclohexyl)amino]-1-phenylpropyl]pyridine-2,3,6-triamine (CID 145371897) is 4-[3-[(1-benzyl-4-phenylcyclohexyl)amino]-1-phenylpropyl]pyridine-2,3,6-triamine.
What is the SMILES notation for 4-[3-[(1-benzyl-4-phenylcyclohexyl)amino]-1-phenylpropyl]pyridine-2,3,6-triamine?
The canonical SMILES for 4-[3-[(1-benzyl-4-phenylcyclohexyl)amino]-1-phenylpropyl]pyridine-2,3,6-triamine is Nc1cc(C(CCNC2(Cc3ccccc3)CCC(c3ccccc3)CC2)c2ccccc2)c(N)c(N)n1.
What is the InChIKey of 4-[3-[(1-benzyl-4-phenylcyclohexyl)amino]-1-phenylpropyl]pyridine-2,3,6-triamine?
The InChIKey is MJXFDDMJEDAOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5/c34-30-22-29(31(35)32(36)38-30)28(27-14-8-3-9-15-27)18-21-37-33(23-24-10-4-1-5-11-24)19-16-26(17-20-33)25-12-6-2-7-13-25/h1-15,22,26,28,37H,16-21,23,35H2,(H4,34,36,38).
What are the key properties of 4-[3-[(1-benzyl-4-phenylcyclohexyl)amino]-1-phenylpropyl]pyridine-2,3,6-triamine?
4-[3-[(1-benzyl-4-phenylcyclohexyl)amino]-1-phenylpropyl]pyridine-2,3,6-triamine has a molecular weight of 505.71 g/mol, XLogP of 6.28, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(1-benzyl-4-phenylcyclohexyl)amino]-1-phenylpropyl]pyridine-2,3,6-triamine is sourced from PubChem (CID 145371897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).