4-[(3,4-dimethylphenyl)methyl]-3-oxo-N-[[(3S)-1-propylpyrrolidin-3-yl]methyl]piperazine-1-carboxamide

C22H34N4O2 — CID 125438606

IUPAC4-[(3,4-dimethylphenyl)methyl]-3-oxo-N-[[(3S)-1-propylpyrrolidin-3-yl]methyl]piperazine-1-carboxamide
SMILESCCCN1CC[C@@H](CNC(=O)N2CCN(Cc3ccc(C)c(C)c3)C(=O)C2)C1
InChIInChI=1S/C22H34N4O2/c1-4-8-24-9-7-20(14-24)13-23-22(28)26-11-10-25(21(27)16-26)15-19-6-5-17(2)18(3)12-19/h5-6,12,20H,4,7-11,13-16H2,1-3H3,(H,23,28)/t20-/m0/s1
InChIKeyDSSVOBBKHVBUIA-FQEVSTJZSA-N
MW386.54 g/mol
LogP2.39
Rot. Bonds6

About 4-[(3,4-dimethylphenyl)methyl]-3-oxo-N-[[(3S)-1-propylpyrrolidin-3-yl]methyl]piperazine-1-carboxamide

4-[(3,4-dimethylphenyl)methyl]-3-oxo-N-[[(3S)-1-propylpyrrolidin-3-yl]methyl]piperazine-1-carboxamide (PubChem CID 125438606) has the molecular formula C22H34N4O2 and a molecular weight of 386.54 g/mol. Its IUPAC name is 4-[(3,4-dimethylphenyl)methyl]-3-oxo-N-[[(3S)-1-propylpyrrolidin-3-yl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(3,4-dimethylphenyl)methyl]-3-oxo-N-[[(3S)-1-propylpyrrolidin-3-yl]methyl]piperazine-1-carboxamide
PubChem CID125438606
Molecular FormulaC22H34N4O2
Molecular Weight386.54 g/mol
Exact Mass386.27
IUPAC Name4-[(3,4-dimethylphenyl)methyl]-3-oxo-N-[[(3S)-1-propylpyrrolidin-3-yl]methyl]piperazine-1-carboxamide
SMILESCCCN1CC[C@@H](CNC(=O)N2CCN(Cc3ccc(C)c(C)c3)C(=O)C2)C1
InChIInChI=1S/C22H34N4O2/c1-4-8-24-9-7-20(14-24)13-23-22(28)26-11-10-25(21(27)16-26)15-19-6-5-17(2)18(3)12-19/h5-6,12,20H,4,7-11,13-16H2,1-3H3,(H,23,28)/t20-/m0/s1
InChIKeyDSSVOBBKHVBUIA-FQEVSTJZSA-N
XLogP2.39
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(3,4-dimethylphenyl)methyl]-3-oxo-N-[[(3S)-1-propylpyrrolidin-3-yl]methyl]piperazine-1-carboxamide with MolForge

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Related Compounds

4-[(3,4-dimethylphenyl)methyl]-N-[(2S)-3-[ethyl(methyl)amino]-2-methylpropyl]-3-oxopiperazine-1-carboxamide
CID 125435055
1-[[1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]methyl]-3-propan-2-ylurea
CID 56753999
4-[(3,4-dimethylphenyl)methyl]-N-[(2S)-6-hydroxy-6-methylheptan-2-yl]-3-oxopiperazine-1-carboxamide
CID 126436563
7-nitro-N-[[(3S)-1-propylpyrrolidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 96537549
1-[(3,4-dimethylphenyl)methyl]-4-(2-methyl-3-pyrrolidin-1-ylpropanoyl)piperazin-2-one
CID 70769668
1-[(3,4-dimethoxyphenyl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]urea
CID 60568343
1-[(3,4-dimethylphenyl)methyl]-4-(2-ethyl-6-oxo-1H-pyridine-3-carbonyl)piperazin-2-one
CID 156585413
1-[(3,4-dimethylphenyl)methyl]-4-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)piperazin-2-one
CID 118766814
6-amino-N-[[(3S)-1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]methyl]pyridine-3-carboxamide
CID 95230990
4-(2-hydroxy-2-methylpropyl)-3-methyl-N-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboxamide
CID 91650117
1-(3,4-dimethylphenyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea
CID 23607955
4-(1-cyclohexyltriazole-4-carbonyl)-1-[(3,4-dimethylphenyl)methyl]piperazin-2-one
CID 42357884

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethylphenyl)methyl]-3-oxo-N-[[(3S)-1-propylpyrrolidin-3-yl]methyl]piperazine-1-carboxamide?
The IUPAC name of 4-[(3,4-dimethylphenyl)methyl]-3-oxo-N-[[(3S)-1-propylpyrrolidin-3-yl]methyl]piperazine-1-carboxamide (CID 125438606) is 4-[(3,4-dimethylphenyl)methyl]-3-oxo-N-[[(3S)-1-propylpyrrolidin-3-yl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[(3,4-dimethylphenyl)methyl]-3-oxo-N-[[(3S)-1-propylpyrrolidin-3-yl]methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[(3,4-dimethylphenyl)methyl]-3-oxo-N-[[(3S)-1-propylpyrrolidin-3-yl]methyl]piperazine-1-carboxamide is CCCN1CC[C@@H](CNC(=O)N2CCN(Cc3ccc(C)c(C)c3)C(=O)C2)C1.
What is the InChIKey of 4-[(3,4-dimethylphenyl)methyl]-3-oxo-N-[[(3S)-1-propylpyrrolidin-3-yl]methyl]piperazine-1-carboxamide?
The InChIKey is DSSVOBBKHVBUIA-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H34N4O2/c1-4-8-24-9-7-20(14-24)13-23-22(28)26-11-10-25(21(27)16-26)15-19-6-5-17(2)18(3)12-19/h5-6,12,20H,4,7-11,13-16H2,1-3H3,(H,23,28)/t20-/m0/s1.
What are the key properties of 4-[(3,4-dimethylphenyl)methyl]-3-oxo-N-[[(3S)-1-propylpyrrolidin-3-yl]methyl]piperazine-1-carboxamide?
4-[(3,4-dimethylphenyl)methyl]-3-oxo-N-[[(3S)-1-propylpyrrolidin-3-yl]methyl]piperazine-1-carboxamide has a molecular weight of 386.54 g/mol, XLogP of 2.39, 6 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]-3-oxo-N-[[(3S)-1-propylpyrrolidin-3-yl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 125438606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).