4-[(3,4-dimethylphenyl)methyl]-N-[(2S)-3-[ethyl(methyl)amino]-2-methylpropyl]-3-oxopiperazine-1-carboxamide

C21H34N4O2 — CID 125435055

IUPAC4-[(3,4-dimethylphenyl)methyl]-N-[(2S)-3-[ethyl(methyl)amino]-2-methylpropyl]-3-oxopiperazine-1-carboxamide
SMILESCCN(C)C[C@@H](C)CNC(=O)N1CCN(Cc2ccc(C)c(C)c2)C(=O)C1
InChIInChI=1S/C21H34N4O2/c1-6-23(5)13-16(2)12-22-21(27)25-10-9-24(20(26)15-25)14-19-8-7-17(3)18(4)11-19/h7-8,11,16H,6,9-10,12-15H2,1-5H3,(H,22,27)/t16-/m0/s1
InChIKeyRUTJFYKBWBJOKX-INIZCTEOSA-N
MW374.53 g/mol
LogP2.25
Rot. Bonds7

About 4-[(3,4-dimethylphenyl)methyl]-N-[(2S)-3-[ethyl(methyl)amino]-2-methylpropyl]-3-oxopiperazine-1-carboxamide

4-[(3,4-dimethylphenyl)methyl]-N-[(2S)-3-[ethyl(methyl)amino]-2-methylpropyl]-3-oxopiperazine-1-carboxamide (PubChem CID 125435055) has the molecular formula C21H34N4O2 and a molecular weight of 374.53 g/mol. Its IUPAC name is 4-[(3,4-dimethylphenyl)methyl]-N-[(2S)-3-[ethyl(methyl)amino]-2-methylpropyl]-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(3,4-dimethylphenyl)methyl]-N-[(2S)-3-[ethyl(methyl)amino]-2-methylpropyl]-3-oxopiperazine-1-carboxamide
PubChem CID125435055
Molecular FormulaC21H34N4O2
Molecular Weight374.53 g/mol
Exact Mass374.27
IUPAC Name4-[(3,4-dimethylphenyl)methyl]-N-[(2S)-3-[ethyl(methyl)amino]-2-methylpropyl]-3-oxopiperazine-1-carboxamide
SMILESCCN(C)C[C@@H](C)CNC(=O)N1CCN(Cc2ccc(C)c(C)c2)C(=O)C1
InChIInChI=1S/C21H34N4O2/c1-6-23(5)13-16(2)12-22-21(27)25-10-9-24(20(26)15-25)14-19-8-7-17(3)18(4)11-19/h7-8,11,16H,6,9-10,12-15H2,1-5H3,(H,22,27)/t16-/m0/s1
InChIKeyRUTJFYKBWBJOKX-INIZCTEOSA-N
XLogP2.25
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(3,4-dimethylphenyl)methyl]-N-[(2S)-3-[ethyl(methyl)amino]-2-methylpropyl]-3-oxopiperazine-1-carboxamide with MolForge

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Related Compounds

4-[(3,4-dimethylphenyl)methyl]-N-[(2S)-6-hydroxy-6-methylheptan-2-yl]-3-oxopiperazine-1-carboxamide
CID 126436563
4-[(3,4-dimethylphenyl)methyl]-3-oxo-N-[[(3S)-1-propylpyrrolidin-3-yl]methyl]piperazine-1-carboxamide
CID 125438606
1-[(3,4-dimethylphenyl)methyl]-4-(2-methyl-3-pyrrolidin-1-ylpropanoyl)piperazin-2-one
CID 70769668
1-[(3,4-dimethylphenyl)methyl]-4-(2-ethyl-6-oxo-1H-pyridine-3-carbonyl)piperazin-2-one
CID 156585413
4-(1-cyclohexyltriazole-4-carbonyl)-1-[(3,4-dimethylphenyl)methyl]piperazin-2-one
CID 42357884
1-[(3,4-dimethylphenyl)methyl]-4-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)piperazin-2-one
CID 118766814
4-[(4-chlorophenyl)methyl]-N-(5-fluoro-2-methylphenyl)-3-oxopiperazine-1-carboxamide
CID 154838277
methyl N-[(2R)-1-[4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 96572112
4-[(4-methylphenyl)methyl]-3-oxo-N-[3-(pyridin-3-ylamino)propyl]piperazine-1-carboxamide
CID 122561901
4-[(2R)-2-hydroxypropanoyl]-1-[(3-methylphenyl)methyl]piperazin-2-one
CID 95870160
methyl N-[1-[4-[(4-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 70760409
4-[[[4-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]amino]methyl]benzoic acid
CID 122020724

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethylphenyl)methyl]-N-[(2S)-3-[ethyl(methyl)amino]-2-methylpropyl]-3-oxopiperazine-1-carboxamide?
The IUPAC name of 4-[(3,4-dimethylphenyl)methyl]-N-[(2S)-3-[ethyl(methyl)amino]-2-methylpropyl]-3-oxopiperazine-1-carboxamide (CID 125435055) is 4-[(3,4-dimethylphenyl)methyl]-N-[(2S)-3-[ethyl(methyl)amino]-2-methylpropyl]-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for 4-[(3,4-dimethylphenyl)methyl]-N-[(2S)-3-[ethyl(methyl)amino]-2-methylpropyl]-3-oxopiperazine-1-carboxamide?
The canonical SMILES for 4-[(3,4-dimethylphenyl)methyl]-N-[(2S)-3-[ethyl(methyl)amino]-2-methylpropyl]-3-oxopiperazine-1-carboxamide is CCN(C)C[C@@H](C)CNC(=O)N1CCN(Cc2ccc(C)c(C)c2)C(=O)C1.
What is the InChIKey of 4-[(3,4-dimethylphenyl)methyl]-N-[(2S)-3-[ethyl(methyl)amino]-2-methylpropyl]-3-oxopiperazine-1-carboxamide?
The InChIKey is RUTJFYKBWBJOKX-INIZCTEOSA-N. The full InChI is InChI=1S/C21H34N4O2/c1-6-23(5)13-16(2)12-22-21(27)25-10-9-24(20(26)15-25)14-19-8-7-17(3)18(4)11-19/h7-8,11,16H,6,9-10,12-15H2,1-5H3,(H,22,27)/t16-/m0/s1.
What are the key properties of 4-[(3,4-dimethylphenyl)methyl]-N-[(2S)-3-[ethyl(methyl)amino]-2-methylpropyl]-3-oxopiperazine-1-carboxamide?
4-[(3,4-dimethylphenyl)methyl]-N-[(2S)-3-[ethyl(methyl)amino]-2-methylpropyl]-3-oxopiperazine-1-carboxamide has a molecular weight of 374.53 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethylphenyl)methyl]-N-[(2S)-3-[ethyl(methyl)amino]-2-methylpropyl]-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 125435055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).