3-[[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]methyl]benzonitrile

C25H29N3 — CID 42795097

IUPAC3-[[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]methyl]benzonitrile
SMILESCc1ccc(Cn2cccc2CN(Cc2cccc(C#N)c2)CC(C)C)cc1
InChIInChI=1S/C25H29N3/c1-20(2)16-27(17-24-7-4-6-23(14-24)15-26)19-25-8-5-13-28(25)18-22-11-9-21(3)10-12-22/h4-14,20H,16-19H2,1-3H3
InChIKeySQRRWCYVAIZJBW-UHFFFAOYSA-N
MW371.53 g/mol
LogP5.37
Rot. Bonds8

About 3-[[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]methyl]benzonitrile

3-[[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]methyl]benzonitrile (PubChem CID 42795097) has the molecular formula C25H29N3 and a molecular weight of 371.53 g/mol. Its IUPAC name is 3-[[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]methyl]benzonitrile
PubChem CID42795097
Molecular FormulaC25H29N3
Molecular Weight371.53 g/mol
Exact Mass371.24
IUPAC Name3-[[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]methyl]benzonitrile
SMILESCc1ccc(Cn2cccc2CN(Cc2cccc(C#N)c2)CC(C)C)cc1
InChIInChI=1S/C25H29N3/c1-20(2)16-27(17-24-7-4-6-23(14-24)15-26)19-25-8-5-13-28(25)18-22-11-9-21(3)10-12-22/h4-14,20H,16-19H2,1-3H3
InChIKeySQRRWCYVAIZJBW-UHFFFAOYSA-N
XLogP5.37
TPSA31.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.53
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-methoxyphenyl)methyl]-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-phenylmethanamine
CID 42795101
3-[[3-methoxypropyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile
CID 42795209
3-[[2-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile
CID 66402324
2-[[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]methyl]benzonitrile
CID 42795120
3-[[2-(aminomethyl)pyrrol-1-yl]methyl]benzonitrile
CID 66407949
N-[(1-benzylpyrrol-2-yl)methyl]-3-methoxy-N-[(4-methylphenyl)methyl]propan-1-amine
CID 7226372
(2R)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 7337516
(2R)-3-methyl-N-[(4-methylphenyl)methyl]-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]butan-2-amine
CID 93116310
(2R)-1-[(1-benzylpyrrol-2-yl)methyl-(2-methylpropyl)amino]pentan-2-ol
CID 7431496
1-methoxy-3-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 42794946
2-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-1-phenylethanol
CID 42794939
2-chloro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylpropanamide
CID 42762771

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]methyl]benzonitrile?
The IUPAC name of 3-[[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]methyl]benzonitrile (CID 42795097) is 3-[[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]methyl]benzonitrile?
The canonical SMILES for 3-[[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]methyl]benzonitrile is Cc1ccc(Cn2cccc2CN(Cc2cccc(C#N)c2)CC(C)C)cc1.
What is the InChIKey of 3-[[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]methyl]benzonitrile?
The InChIKey is SQRRWCYVAIZJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3/c1-20(2)16-27(17-24-7-4-6-23(14-24)15-26)19-25-8-5-13-28(25)18-22-11-9-21(3)10-12-22/h4-14,20H,16-19H2,1-3H3.
What are the key properties of 3-[[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]methyl]benzonitrile?
3-[[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]methyl]benzonitrile has a molecular weight of 371.53 g/mol, XLogP of 5.37, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]methyl]benzonitrile is sourced from PubChem (CID 42795097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).