3-[1-[5-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(Z)-1,2-diaminoprop-1-enyl]phenyl]propylamino]benzonitrile

C30H39N5 — CID 166878357

IUPAC3-[1-[5-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(Z)-1,2-diaminoprop-1-enyl]phenyl]propylamino]benzonitrile
SMILESCCC(Nc1cccc(C#N)c1)c1cc(C2=CCN(C3CCCCC3)CC2)ccc1/C(N)=C(\C)N
InChIInChI=1S/C30H39N5/c1-3-29(34-25-9-7-8-22(18-25)20-31)28-19-24(12-13-27(28)30(33)21(2)32)23-14-16-35(17-15-23)26-10-5-4-6-11-26/h7-9,12-14,18-19,26,29,34H,3-6,10-11,15-17,32-33H2,1-2H3/b30-21-
InChIKeyYLZYKDDYWYGBHI-OFWBYEQRSA-N
MW469.68 g/mol
LogP6.15
Rot. Bonds7

About 3-[1-[5-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(Z)-1,2-diaminoprop-1-enyl]phenyl]propylamino]benzonitrile

3-[1-[5-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(Z)-1,2-diaminoprop-1-enyl]phenyl]propylamino]benzonitrile (PubChem CID 166878357) has the molecular formula C30H39N5 and a molecular weight of 469.68 g/mol. Its IUPAC name is 3-[1-[5-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(Z)-1,2-diaminoprop-1-enyl]phenyl]propylamino]benzonitrile.

Molecular Properties

Compound Name3-[1-[5-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(Z)-1,2-diaminoprop-1-enyl]phenyl]propylamino]benzonitrile
PubChem CID166878357
Molecular FormulaC30H39N5
Molecular Weight469.68 g/mol
Exact Mass469.32
IUPAC Name3-[1-[5-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(Z)-1,2-diaminoprop-1-enyl]phenyl]propylamino]benzonitrile
SMILESCCC(Nc1cccc(C#N)c1)c1cc(C2=CCN(C3CCCCC3)CC2)ccc1/C(N)=C(\C)N
InChIInChI=1S/C30H39N5/c1-3-29(34-25-9-7-8-22(18-25)20-31)28-19-24(12-13-27(28)30(33)21(2)32)23-14-16-35(17-15-23)26-10-5-4-6-11-26/h7-9,12-14,18-19,26,29,34H,3-6,10-11,15-17,32-33H2,1-2H3/b30-21-
InChIKeyYLZYKDDYWYGBHI-OFWBYEQRSA-N
XLogP6.15
TPSA91.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.68
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[1-[5-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(Z)-1,2-diaminoprop-1-enyl]phenyl]propylamino]benzonitrile with MolForge

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Related Compounds

3-[[9-(1-cyclobutyl-3,6-dihydro-2H-pyridin-4-yl)-1-methyl-5,6,7,11b-tetrahydro-1H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzonitrile;2,2,2-trifluoroacetic acid
CID 174217950
3-[1-(5-bromo-2-hydroxyphenyl)propylamino]benzonitrile
CID 43194419
3-(1-cyclopropylpropylamino)benzonitrile
CID 64918582
3-[1-(4-ethylphenyl)propylamino]benzonitrile
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3-[4-[(1-cyclopentylpiperidin-4-yl)methyl-prop-1-en-2-ylamino]phenyl]benzonitrile
CID 142154628
3-[[(2S)-2-methylbutyl]amino]benzonitrile
CID 28615968
3-[(2-cyclopropyl-2-hydroxyethyl)amino]benzonitrile
CID 102822318
N-(3-chlorophenyl)-9-(1-cyclopentyl-3,6-dihydro-2H-pyridin-4-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine;2,2,2-trifluoroacetic acid
CID 172816479
3-(cyclododecylamino)benzonitrile
CID 63422717
ethyl 2-(3-cyanoanilino)butanoate
CID 64667136
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(3-cyanophenyl)acetamide
CID 11940583
9-(1-cyclopentyl-3,6-dihydro-2H-pyridin-4-yl)-N-(2-fluoro-3-methylphenyl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine
CID 163903865

Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(Z)-1,2-diaminoprop-1-enyl]phenyl]propylamino]benzonitrile?
The IUPAC name of 3-[1-[5-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(Z)-1,2-diaminoprop-1-enyl]phenyl]propylamino]benzonitrile (CID 166878357) is 3-[1-[5-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(Z)-1,2-diaminoprop-1-enyl]phenyl]propylamino]benzonitrile.
What is the SMILES notation for 3-[1-[5-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(Z)-1,2-diaminoprop-1-enyl]phenyl]propylamino]benzonitrile?
The canonical SMILES for 3-[1-[5-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(Z)-1,2-diaminoprop-1-enyl]phenyl]propylamino]benzonitrile is CCC(Nc1cccc(C#N)c1)c1cc(C2=CCN(C3CCCCC3)CC2)ccc1/C(N)=C(\C)N.
What is the InChIKey of 3-[1-[5-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(Z)-1,2-diaminoprop-1-enyl]phenyl]propylamino]benzonitrile?
The InChIKey is YLZYKDDYWYGBHI-OFWBYEQRSA-N. The full InChI is InChI=1S/C30H39N5/c1-3-29(34-25-9-7-8-22(18-25)20-31)28-19-24(12-13-27(28)30(33)21(2)32)23-14-16-35(17-15-23)26-10-5-4-6-11-26/h7-9,12-14,18-19,26,29,34H,3-6,10-11,15-17,32-33H2,1-2H3/b30-21-.
What are the key properties of 3-[1-[5-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(Z)-1,2-diaminoprop-1-enyl]phenyl]propylamino]benzonitrile?
3-[1-[5-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(Z)-1,2-diaminoprop-1-enyl]phenyl]propylamino]benzonitrile has a molecular weight of 469.68 g/mol, XLogP of 6.15, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(Z)-1,2-diaminoprop-1-enyl]phenyl]propylamino]benzonitrile is sourced from PubChem (CID 166878357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).