(2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide

C21H32N4O — CID 9293406

IUPAC(2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide
SMILESCc1cccc(CN2CCN([C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)CC2)c1
InChIInChI=1S/C21H32N4O/c1-16(2)21(5,15-22)23-20(26)18(4)25-11-9-24(10-12-25)14-19-8-6-7-17(3)13-19/h6-8,13,16,18H,9-12,14H2,1-5H3,(H,23,26)/t18-,21-/m0/s1
InChIKeyOQOVGRIUSLZUJY-RXVVDRJESA-N
MW356.51 g/mol
LogP2.56
Rot. Bonds6

About (2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide

(2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide (PubChem CID 9293406) has the molecular formula C21H32N4O and a molecular weight of 356.51 g/mol. Its IUPAC name is (2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide
PubChem CID9293406
Molecular FormulaC21H32N4O
Molecular Weight356.51 g/mol
Exact Mass356.26
IUPAC Name(2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide
SMILESCc1cccc(CN2CCN([C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)CC2)c1
InChIInChI=1S/C21H32N4O/c1-16(2)21(5,15-22)23-20(26)18(4)25-11-9-24(10-12-25)14-19-8-6-7-17(3)13-19/h6-8,13,16,18H,9-12,14H2,1-5H3,(H,23,26)/t18-,21-/m0/s1
InChIKeyOQOVGRIUSLZUJY-RXVVDRJESA-N
XLogP2.56
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-prop-2-enylpropanamide
CID 34892541
(2S)-N-benzyl-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide
CID 9266113
(2R)-N-benzyl-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide
CID 9266116
(2R)-N-cyclopentyl-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide
CID 9266173
(2R)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(2,4,6-trimethylphenyl)propanamide
CID 9266285
(2R)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(4-phenylpiperazin-1-yl)propanamide
CID 41084376
N-(2-cyano-3-methylbutan-2-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 18171113
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanenitrile
CID 60647650
(2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide
CID 9266337
(2R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide
CID 9266339
2-(4-benzylpiperazin-1-yl)-N-(3-methylphenyl)propanamide
CID 42858680
(2R)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 41016004

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide?
The IUPAC name of (2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide (CID 9293406) is (2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide.
What is the SMILES notation for (2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide?
The canonical SMILES for (2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide is Cc1cccc(CN2CCN([C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)CC2)c1.
What is the InChIKey of (2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide?
The InChIKey is OQOVGRIUSLZUJY-RXVVDRJESA-N. The full InChI is InChI=1S/C21H32N4O/c1-16(2)21(5,15-22)23-20(26)18(4)25-11-9-24(10-12-25)14-19-8-6-7-17(3)13-19/h6-8,13,16,18H,9-12,14H2,1-5H3,(H,23,26)/t18-,21-/m0/s1.
What are the key properties of (2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide?
(2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide has a molecular weight of 356.51 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 9293406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).