4-[3-[[(3R)-3-aminopiperidin-1-yl]methyl]-6-(4-methylphenyl)-1-benzofuran-5-yl]benzonitrile

C28H27N3O — CID 164619308

IUPAC4-[3-[[(3R)-3-aminopiperidin-1-yl]methyl]-6-(4-methylphenyl)-1-benzofuran-5-yl]benzonitrile
SMILESCc1ccc(-c2cc3occ(CN4CCC[C@@H](N)C4)c3cc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C28H27N3O/c1-19-4-8-21(9-5-19)26-14-28-27(13-25(26)22-10-6-20(15-29)7-11-22)23(18-32-28)16-31-12-2-3-24(30)17-31/h4-11,13-14,18,24H,2-3,12,16-17,30H2,1H3/t24-/m1/s1
InChIKeyMQEXBLBDOHQHHG-XMMPIXPASA-N
MW421.54 g/mol
LogP5.87
Rot. Bonds4

About 4-[3-[[(3R)-3-aminopiperidin-1-yl]methyl]-6-(4-methylphenyl)-1-benzofuran-5-yl]benzonitrile

4-[3-[[(3R)-3-aminopiperidin-1-yl]methyl]-6-(4-methylphenyl)-1-benzofuran-5-yl]benzonitrile (PubChem CID 164619308) has the molecular formula C28H27N3O and a molecular weight of 421.54 g/mol. Its IUPAC name is 4-[3-[[(3R)-3-aminopiperidin-1-yl]methyl]-6-(4-methylphenyl)-1-benzofuran-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[[(3R)-3-aminopiperidin-1-yl]methyl]-6-(4-methylphenyl)-1-benzofuran-5-yl]benzonitrile
PubChem CID164619308
Molecular FormulaC28H27N3O
Molecular Weight421.54 g/mol
Exact Mass421.22
IUPAC Name4-[3-[[(3R)-3-aminopiperidin-1-yl]methyl]-6-(4-methylphenyl)-1-benzofuran-5-yl]benzonitrile
SMILESCc1ccc(-c2cc3occ(CN4CCC[C@@H](N)C4)c3cc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C28H27N3O/c1-19-4-8-21(9-5-19)26-14-28-27(13-25(26)22-10-6-20(15-29)7-11-22)23(18-32-28)16-31-12-2-3-24(30)17-31/h4-11,13-14,18,24H,2-3,12,16-17,30H2,1H3/t24-/m1/s1
InChIKeyMQEXBLBDOHQHHG-XMMPIXPASA-N
XLogP5.87
TPSA66.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[3-[[(3R)-3-aminopiperidin-1-yl]methyl]-6-(4-methylphenyl)-1-benzofuran-5-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(3S)-3-aminopiperidin-1-yl]methyl]benzonitrile
CID 24904949
3-[(3-aminopiperidin-1-yl)methyl]-4-fluorobenzonitrile
CID 61297606
4-[3-[(4-aminobutylamino)methyl]-6-(4-methylphenyl)-1-benzofuran-5-yl]benzonitrile
CID 164628141
4-[3-[(3S)-3-aminopiperidine-1-carbonyl]-6-(4-methylphenyl)-1H-indol-5-yl]benzonitrile
CID 164853233
2-[(3-aminopiperidin-1-yl)methyl]-4-methylphenol
CID 63325178
4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-6-(4-methylphenyl)-1-benzothiophen-5-yl]benzonitrile
CID 164853252
4-[6-(4-phenylphenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile
CID 164619440
4-[8-[3-[(3-aminopyrrolidin-1-yl)methyl]phenyl]-5-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzonitrile
CID 118644013
4-[(4-aminopiperidin-1-yl)methyl]-3-methylbenzonitrile
CID 114484783
(3S)-1-[(4-fluoro-2-methylphenyl)methyl]piperidin-3-amine
CID 24904859
1-[(3,5-dimethylphenyl)methyl]piperidin-3-amine;hydrochloride
CID 119910098
(3S)-1-[(3-methylphenyl)methyl]piperidin-3-amine
CID 24904607

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(3R)-3-aminopiperidin-1-yl]methyl]-6-(4-methylphenyl)-1-benzofuran-5-yl]benzonitrile?
The IUPAC name of 4-[3-[[(3R)-3-aminopiperidin-1-yl]methyl]-6-(4-methylphenyl)-1-benzofuran-5-yl]benzonitrile (CID 164619308) is 4-[3-[[(3R)-3-aminopiperidin-1-yl]methyl]-6-(4-methylphenyl)-1-benzofuran-5-yl]benzonitrile.
What is the SMILES notation for 4-[3-[[(3R)-3-aminopiperidin-1-yl]methyl]-6-(4-methylphenyl)-1-benzofuran-5-yl]benzonitrile?
The canonical SMILES for 4-[3-[[(3R)-3-aminopiperidin-1-yl]methyl]-6-(4-methylphenyl)-1-benzofuran-5-yl]benzonitrile is Cc1ccc(-c2cc3occ(CN4CCC[C@@H](N)C4)c3cc2-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[3-[[(3R)-3-aminopiperidin-1-yl]methyl]-6-(4-methylphenyl)-1-benzofuran-5-yl]benzonitrile?
The InChIKey is MQEXBLBDOHQHHG-XMMPIXPASA-N. The full InChI is InChI=1S/C28H27N3O/c1-19-4-8-21(9-5-19)26-14-28-27(13-25(26)22-10-6-20(15-29)7-11-22)23(18-32-28)16-31-12-2-3-24(30)17-31/h4-11,13-14,18,24H,2-3,12,16-17,30H2,1H3/t24-/m1/s1.
What are the key properties of 4-[3-[[(3R)-3-aminopiperidin-1-yl]methyl]-6-(4-methylphenyl)-1-benzofuran-5-yl]benzonitrile?
4-[3-[[(3R)-3-aminopiperidin-1-yl]methyl]-6-(4-methylphenyl)-1-benzofuran-5-yl]benzonitrile has a molecular weight of 421.54 g/mol, XLogP of 5.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(3R)-3-aminopiperidin-1-yl]methyl]-6-(4-methylphenyl)-1-benzofuran-5-yl]benzonitrile is sourced from PubChem (CID 164619308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).