2-[[[(2S)-3-methylbutan-2-yl]-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile

C26H31N3 — CID 7261694

IUPAC2-[[[(2S)-3-methylbutan-2-yl]-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile
SMILESCc1ccccc1Cn1cccc1CN(Cc1ccccc1C#N)[C@@H](C)C(C)C
InChIInChI=1S/C26H31N3/c1-20(2)22(4)29(18-25-13-8-7-11-23(25)16-27)19-26-14-9-15-28(26)17-24-12-6-5-10-21(24)3/h5-15,20,22H,17-19H2,1-4H3/t22-/m0/s1
InChIKeyWMKNJJCVNAWDPB-QFIPXVFZSA-N
MW385.56 g/mol
LogP5.76
Rot. Bonds8

About 2-[[[(2S)-3-methylbutan-2-yl]-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile

2-[[[(2S)-3-methylbutan-2-yl]-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile (PubChem CID 7261694) has the molecular formula C26H31N3 and a molecular weight of 385.56 g/mol. Its IUPAC name is 2-[[[(2S)-3-methylbutan-2-yl]-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[[(2S)-3-methylbutan-2-yl]-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile
PubChem CID7261694
Molecular FormulaC26H31N3
Molecular Weight385.56 g/mol
Exact Mass385.25
IUPAC Name2-[[[(2S)-3-methylbutan-2-yl]-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile
SMILESCc1ccccc1Cn1cccc1CN(Cc1ccccc1C#N)[C@@H](C)C(C)C
InChIInChI=1S/C26H31N3/c1-20(2)22(4)29(18-25-13-8-7-11-23(25)16-27)19-26-14-9-15-28(26)17-24-12-6-5-10-21(24)3/h5-15,20,22H,17-19H2,1-4H3/t22-/m0/s1
InChIKeyWMKNJJCVNAWDPB-QFIPXVFZSA-N
XLogP5.76
TPSA31.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.56
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[[[(2S)-3-methylbutan-2-yl]-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile with MolForge

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Related Compounds

2-[[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]methyl]benzonitrile
CID 42795120
(2R)-3-methyl-N-[(4-methylphenyl)methyl]-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]butan-2-amine
CID 93116310
methyl 2-[[3-methylbutan-2-yl-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzoate
CID 42795112
3-methyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]butan-2-ol
CID 42794839
N-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]-3-methylbutan-2-amine
CID 46128360
N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]propan-2-amine
CID 66401206
(2R)-N-[(4-fluorophenyl)methyl]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methylbutan-2-amine
CID 93116782
1-[cyclopropyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-methylbutan-2-ol
CID 42794850
2-[[butan-2-yl(ethyl)amino]methyl]benzonitrile
CID 43274527
(2R)-1-[3-methylbutyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 7207225
N-butan-2-yl-N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]butanamide
CID 3599226
N-benzyl-2-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenylacetamide
CID 3646674

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2S)-3-methylbutan-2-yl]-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile?
The IUPAC name of 2-[[[(2S)-3-methylbutan-2-yl]-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile (CID 7261694) is 2-[[[(2S)-3-methylbutan-2-yl]-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile.
What is the SMILES notation for 2-[[[(2S)-3-methylbutan-2-yl]-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile?
The canonical SMILES for 2-[[[(2S)-3-methylbutan-2-yl]-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile is Cc1ccccc1Cn1cccc1CN(Cc1ccccc1C#N)[C@@H](C)C(C)C.
What is the InChIKey of 2-[[[(2S)-3-methylbutan-2-yl]-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile?
The InChIKey is WMKNJJCVNAWDPB-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H31N3/c1-20(2)22(4)29(18-25-13-8-7-11-23(25)16-27)19-26-14-9-15-28(26)17-24-12-6-5-10-21(24)3/h5-15,20,22H,17-19H2,1-4H3/t22-/m0/s1.
What are the key properties of 2-[[[(2S)-3-methylbutan-2-yl]-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile?
2-[[[(2S)-3-methylbutan-2-yl]-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile has a molecular weight of 385.56 g/mol, XLogP of 5.76, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2S)-3-methylbutan-2-yl]-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile is sourced from PubChem (CID 7261694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).