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

C21H26N4O — CID 100768884

IUPAC4-amino-5-[(4-methylphenyl)methyl]-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrole-2-carbonitrile
SMILESCc1ccc(Cc2c(N)cc(C#N)n2CC(=O)N2CCC(C)CC2)cc1
InChIInChI=1S/C21H26N4O/c1-15-3-5-17(6-4-15)11-20-19(23)12-18(13-22)25(20)14-21(26)24-9-7-16(2)8-10-24/h3-6,12,16H,7-11,14,23H2,1-2H3
InChIKeyQALKSNRPOTVVNR-UHFFFAOYSA-N
MW350.47 g/mol
LogP3.10
Rot. Bonds4

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

4-amino-5-[(4-methylphenyl)methyl]-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrole-2-carbonitrile (PubChem CID 100768884) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 4-amino-5-[(4-methylphenyl)methyl]-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-amino-5-[(4-methylphenyl)methyl]-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrole-2-carbonitrile
PubChem CID100768884
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name4-amino-5-[(4-methylphenyl)methyl]-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrole-2-carbonitrile
SMILESCc1ccc(Cc2c(N)cc(C#N)n2CC(=O)N2CCC(C)CC2)cc1
InChIInChI=1S/C21H26N4O/c1-15-3-5-17(6-4-15)11-20-19(23)12-18(13-22)25(20)14-21(26)24-9-7-16(2)8-10-24/h3-6,12,16H,7-11,14,23H2,1-2H3
InChIKeyQALKSNRPOTVVNR-UHFFFAOYSA-N
XLogP3.10
TPSA75.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-5-benzyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrole-2-carbonitrile
CID 100768878
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-methylphenyl)methyl]-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazine-2,3-dione
CID 53063791
3-[(4-methylphenyl)methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 109014305
4-[2-(4-methylazepan-1-yl)-2-oxoethyl]benzonitrile
CID 62403502
2-(4-hydroxyphenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 110465876
4-amino-5-[(4-chlorophenyl)methyl]-1-(2-methoxyethyl)pyrrole-2-carbonitrile
CID 100767755
2-(3-methylphenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 110755251
(Z)-3-[(4-methylphenyl)methylamino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831821
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 8742937

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[(4-methylphenyl)methyl]-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrole-2-carbonitrile?
The IUPAC name of 4-amino-5-[(4-methylphenyl)methyl]-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrole-2-carbonitrile (CID 100768884) is 4-amino-5-[(4-methylphenyl)methyl]-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 4-amino-5-[(4-methylphenyl)methyl]-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrole-2-carbonitrile?
The canonical SMILES for 4-amino-5-[(4-methylphenyl)methyl]-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrole-2-carbonitrile is Cc1ccc(Cc2c(N)cc(C#N)n2CC(=O)N2CCC(C)CC2)cc1.
What is the InChIKey of 4-amino-5-[(4-methylphenyl)methyl]-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrole-2-carbonitrile?
The InChIKey is QALKSNRPOTVVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O/c1-15-3-5-17(6-4-15)11-20-19(23)12-18(13-22)25(20)14-21(26)24-9-7-16(2)8-10-24/h3-6,12,16H,7-11,14,23H2,1-2H3.
What are the key properties of 4-amino-5-[(4-methylphenyl)methyl]-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrole-2-carbonitrile?
4-amino-5-[(4-methylphenyl)methyl]-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrole-2-carbonitrile has a molecular weight of 350.47 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[(4-methylphenyl)methyl]-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 100768884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).