(2S)-4-benzyl-N-methyl-1-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]piperazine-2-carboxamide

C25H33N5O2 — CID 124963276

IUPAC(2S)-4-benzyl-N-methyl-1-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]piperazine-2-carboxamide
SMILESCNC(=O)[C@@H]1CN(Cc2ccccc2)CCN1CC(=O)Nc1ccc(N2CCCC2)cc1
InChIInChI=1S/C25H33N5O2/c1-26-25(32)23-18-28(17-20-7-3-2-4-8-20)15-16-30(23)19-24(31)27-21-9-11-22(12-10-21)29-13-5-6-14-29/h2-4,7-12,23H,5-6,13-19H2,1H3,(H,26,32)(H,27,31)/t23-/m0/s1
InChIKeyHOWSHPGNTZNWMQ-QHCPKHFHSA-N
MW435.57 g/mol
LogP2.16
Rot. Bonds7

About (2S)-4-benzyl-N-methyl-1-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]piperazine-2-carboxamide

(2S)-4-benzyl-N-methyl-1-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]piperazine-2-carboxamide (PubChem CID 124963276) has the molecular formula C25H33N5O2 and a molecular weight of 435.57 g/mol. Its IUPAC name is (2S)-4-benzyl-N-methyl-1-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-benzyl-N-methyl-1-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]piperazine-2-carboxamide
PubChem CID124963276
Molecular FormulaC25H33N5O2
Molecular Weight435.57 g/mol
Exact Mass435.26
IUPAC Name(2S)-4-benzyl-N-methyl-1-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]piperazine-2-carboxamide
SMILESCNC(=O)[C@@H]1CN(Cc2ccccc2)CCN1CC(=O)Nc1ccc(N2CCCC2)cc1
InChIInChI=1S/C25H33N5O2/c1-26-25(32)23-18-28(17-20-7-3-2-4-8-20)15-16-30(23)19-24(31)27-21-9-11-22(12-10-21)29-13-5-6-14-29/h2-4,7-12,23H,5-6,13-19H2,1H3,(H,26,32)(H,27,31)/t23-/m0/s1
InChIKeyHOWSHPGNTZNWMQ-QHCPKHFHSA-N
XLogP2.16
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-benzyl-1-[2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]-2-oxoethyl]-N-methylpiperazine-2-carboxamide
CID 124972580
(2R)-4-benzyl-N-methyl-1-[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl]piperazine-2-carboxamide
CID 125016570
(2S)-4-benzyl-1-[2-(2-ethylanilino)-2-oxoethyl]-N-methylpiperazine-2-carboxamide
CID 124990413
(2S)-4-benzyl-1-[[4-hydroxy-1-(4-methoxyphenyl)piperidin-4-yl]methyl]-N-methylpiperazine-2-carboxamide
CID 129459468
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[(2S)-2-methylmorpholin-4-yl]acetamide
CID 30253772
N-[4-(azepan-1-yl)phenyl]-2-phenylacetamide
CID 16620353
2-[(2S)-2-phenylpyrrolidin-1-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 41456404
2-(2-phenylpyrrolidin-1-yl)-N-(4-piperidin-1-ylphenyl)acetamide
CID 78835208
4-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-N-methylbenzamide
CID 55409462
2-[4-[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 55462140
N-[4-[4-(4-benzylpiperazin-1-yl)anilino]-4-oxobutyl]cyclopropanecarboxamide
CID 55649863
2-(3-benzyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 55622157

Frequently Asked Questions

What is the IUPAC name of (2S)-4-benzyl-N-methyl-1-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]piperazine-2-carboxamide?
The IUPAC name of (2S)-4-benzyl-N-methyl-1-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]piperazine-2-carboxamide (CID 124963276) is (2S)-4-benzyl-N-methyl-1-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]piperazine-2-carboxamide.
What is the SMILES notation for (2S)-4-benzyl-N-methyl-1-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]piperazine-2-carboxamide?
The canonical SMILES for (2S)-4-benzyl-N-methyl-1-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]piperazine-2-carboxamide is CNC(=O)[C@@H]1CN(Cc2ccccc2)CCN1CC(=O)Nc1ccc(N2CCCC2)cc1.
What is the InChIKey of (2S)-4-benzyl-N-methyl-1-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]piperazine-2-carboxamide?
The InChIKey is HOWSHPGNTZNWMQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H33N5O2/c1-26-25(32)23-18-28(17-20-7-3-2-4-8-20)15-16-30(23)19-24(31)27-21-9-11-22(12-10-21)29-13-5-6-14-29/h2-4,7-12,23H,5-6,13-19H2,1H3,(H,26,32)(H,27,31)/t23-/m0/s1.
What are the key properties of (2S)-4-benzyl-N-methyl-1-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]piperazine-2-carboxamide?
(2S)-4-benzyl-N-methyl-1-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]piperazine-2-carboxamide has a molecular weight of 435.57 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-benzyl-N-methyl-1-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]piperazine-2-carboxamide is sourced from PubChem (CID 124963276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).