4-amino-5-benzyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrole-2-carbonitrile

C20H24N4O — CID 100768878

IUPAC4-amino-5-benzyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrole-2-carbonitrile
SMILESCC1CCN(C(=O)Cn2c(C#N)cc(N)c2Cc2ccccc2)CC1
InChIInChI=1S/C20H24N4O/c1-15-7-9-23(10-8-15)20(25)14-24-17(13-21)12-18(22)19(24)11-16-5-3-2-4-6-16/h2-6,12,15H,7-11,14,22H2,1H3
InChIKeyLOFSPIMMMFEGMI-UHFFFAOYSA-N
MW336.44 g/mol
LogP2.79
Rot. Bonds4

About 4-amino-5-benzyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrole-2-carbonitrile

4-amino-5-benzyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrole-2-carbonitrile (PubChem CID 100768878) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is 4-amino-5-benzyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-amino-5-benzyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrole-2-carbonitrile
PubChem CID100768878
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC Name4-amino-5-benzyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrole-2-carbonitrile
SMILESCC1CCN(C(=O)Cn2c(C#N)cc(N)c2Cc2ccccc2)CC1
InChIInChI=1S/C20H24N4O/c1-15-7-9-23(10-8-15)20(25)14-24-17(13-21)12-18(22)19(24)11-16-5-3-2-4-6-16/h2-6,12,15H,7-11,14,22H2,1H3
InChIKeyLOFSPIMMMFEGMI-UHFFFAOYSA-N
XLogP2.79
TPSA75.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-5-[(4-methylphenyl)methyl]-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrole-2-carbonitrile
CID 100768884
4-amino-5-[(4-methylphenyl)methyl]-1-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrrole-2-carbonitrile
CID 100768977
4-amino-5-ethyl-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]pyrrole-2-carbonitrile
CID 133168340
4-amino-1-(2-morpholin-4-yl-2-oxoethyl)-5-propylpyrrole-2-carbonitrile
CID 100769143
1-(4-methylpiperidin-1-yl)-2-[4-(2-phenylethyl)piperazin-1-yl]ethanone
CID 134032072
1-(4-methylpiperidin-1-yl)-4-phenylbutan-1-one
CID 1122148
4-amino-1-benzyl-5-(3-methylpiperidin-1-yl)pyrrole-2-carbonitrile
CID 133168370
1-(4-benzylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione
CID 108942755
3-[benzyl(methyl)amino]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 109014307
1-(4-benzylpiperazin-1-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione
CID 108942723
3-[[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylmethyl]benzonitrile
CID 94804319
1-(4-methylpiperidin-1-yl)-2-(2-phenylbenzimidazol-1-yl)ethanone
CID 17000581

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-benzyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrole-2-carbonitrile?
The IUPAC name of 4-amino-5-benzyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrole-2-carbonitrile (CID 100768878) is 4-amino-5-benzyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 4-amino-5-benzyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrole-2-carbonitrile?
The canonical SMILES for 4-amino-5-benzyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrole-2-carbonitrile is CC1CCN(C(=O)Cn2c(C#N)cc(N)c2Cc2ccccc2)CC1.
What is the InChIKey of 4-amino-5-benzyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrole-2-carbonitrile?
The InChIKey is LOFSPIMMMFEGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O/c1-15-7-9-23(10-8-15)20(25)14-24-17(13-21)12-18(22)19(24)11-16-5-3-2-4-6-16/h2-6,12,15H,7-11,14,22H2,1H3.
What are the key properties of 4-amino-5-benzyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrole-2-carbonitrile?
4-amino-5-benzyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrole-2-carbonitrile has a molecular weight of 336.44 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-benzyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 100768878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).