4-amino-1-benzyl-5-(3-methylpiperidin-1-yl)pyrrole-2-carbonitrile

C18H22N4 — CID 133168370

IUPAC4-amino-1-benzyl-5-(3-methylpiperidin-1-yl)pyrrole-2-carbonitrile
SMILESCC1CCCN(c2c(N)cc(C#N)n2Cc2ccccc2)C1
InChIInChI=1S/C18H22N4/c1-14-6-5-9-21(12-14)18-17(20)10-16(11-19)22(18)13-15-7-3-2-4-8-15/h2-4,7-8,10,14H,5-6,9,12-13,20H2,1H3
InChIKeyYFUSRIXDFCVGCB-UHFFFAOYSA-N
MW294.40 g/mol
LogP3.23
Rot. Bonds3

About 4-amino-1-benzyl-5-(3-methylpiperidin-1-yl)pyrrole-2-carbonitrile

4-amino-1-benzyl-5-(3-methylpiperidin-1-yl)pyrrole-2-carbonitrile (PubChem CID 133168370) has the molecular formula C18H22N4 and a molecular weight of 294.40 g/mol. Its IUPAC name is 4-amino-1-benzyl-5-(3-methylpiperidin-1-yl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-amino-1-benzyl-5-(3-methylpiperidin-1-yl)pyrrole-2-carbonitrile
PubChem CID133168370
Molecular FormulaC18H22N4
Molecular Weight294.40 g/mol
Exact Mass294.18
IUPAC Name4-amino-1-benzyl-5-(3-methylpiperidin-1-yl)pyrrole-2-carbonitrile
SMILESCC1CCCN(c2c(N)cc(C#N)n2Cc2ccccc2)C1
InChIInChI=1S/C18H22N4/c1-14-6-5-9-21(12-14)18-17(20)10-16(11-19)22(18)13-15-7-3-2-4-8-15/h2-4,7-8,10,14H,5-6,9,12-13,20H2,1H3
InChIKeyYFUSRIXDFCVGCB-UHFFFAOYSA-N
XLogP3.23
TPSA57.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-amino-1-benzyl-5-(3-methylpiperidin-1-yl)pyrrole-2-carbonitrile 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-amino-5-[(3S)-3-methylpiperidin-1-yl]-1-(naphthalen-1-ylmethyl)pyrrole-2-carbonitrile
CID 100770745
4-amino-5-[(3S)-3-methylpiperidin-1-yl]-1-propylpyrrole-2-carbonitrile
CID 125062370
4-amino-5-[(3R)-3-methylpiperidin-1-yl]-1-prop-2-enylpyrrole-2-carbonitrile
CID 100770639
4-amino-5-(4-benzylpiperazin-1-yl)-1-cyclopentylpyrrole-2-carbonitrile
CID 100771974
4-amino-5-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-1-(2-methylpropyl)pyrrole-2-carbonitrile
CID 100770956
4-amino-5-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-2-carbonitrile
CID 125062428
1-benzyl-3-methylpiperidine
CID 2794856
4-amino-1-benzyl-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile
CID 100772693
4-amino-5-(azepan-1-yl)-1-(2-methylpropyl)pyrrole-2-carbonitrile
CID 100772073
2-(3-methylpiperidin-1-yl)-4-phenylbenzonitrile
CID 171037824
4-amino-5-benzyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrole-2-carbonitrile
CID 100768878
4-amino-5-ethyl-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]pyrrole-2-carbonitrile
CID 133168340

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-benzyl-5-(3-methylpiperidin-1-yl)pyrrole-2-carbonitrile?
The IUPAC name of 4-amino-1-benzyl-5-(3-methylpiperidin-1-yl)pyrrole-2-carbonitrile (CID 133168370) is 4-amino-1-benzyl-5-(3-methylpiperidin-1-yl)pyrrole-2-carbonitrile.
What is the SMILES notation for 4-amino-1-benzyl-5-(3-methylpiperidin-1-yl)pyrrole-2-carbonitrile?
The canonical SMILES for 4-amino-1-benzyl-5-(3-methylpiperidin-1-yl)pyrrole-2-carbonitrile is CC1CCCN(c2c(N)cc(C#N)n2Cc2ccccc2)C1.
What is the InChIKey of 4-amino-1-benzyl-5-(3-methylpiperidin-1-yl)pyrrole-2-carbonitrile?
The InChIKey is YFUSRIXDFCVGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4/c1-14-6-5-9-21(12-14)18-17(20)10-16(11-19)22(18)13-15-7-3-2-4-8-15/h2-4,7-8,10,14H,5-6,9,12-13,20H2,1H3.
What are the key properties of 4-amino-1-benzyl-5-(3-methylpiperidin-1-yl)pyrrole-2-carbonitrile?
4-amino-1-benzyl-5-(3-methylpiperidin-1-yl)pyrrole-2-carbonitrile has a molecular weight of 294.40 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-benzyl-5-(3-methylpiperidin-1-yl)pyrrole-2-carbonitrile is sourced from PubChem (CID 133168370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).