4-[(3,4-dimethylphenyl)methyl]-N-[(2S)-6-hydroxy-6-methylheptan-2-yl]-3-oxopiperazine-1-carboxamide

C22H35N3O3 — CID 126436563

IUPAC4-[(3,4-dimethylphenyl)methyl]-N-[(2S)-6-hydroxy-6-methylheptan-2-yl]-3-oxopiperazine-1-carboxamide
SMILESCc1ccc(CN2CCN(C(=O)N[C@@H](C)CCCC(C)(C)O)CC2=O)cc1C
InChIInChI=1S/C22H35N3O3/c1-16-8-9-19(13-17(16)2)14-24-11-12-25(15-20(24)26)21(27)23-18(3)7-6-10-22(4,5)28/h8-9,13,18,28H,6-7,10-12,14-15H2,1-5H3,(H,23,27)/t18-/m0/s1
InChIKeySIQFYGSCCUWOTH-SFHVURJKSA-N
MW389.54 g/mol
LogP2.99
Rot. Bonds7

About 4-[(3,4-dimethylphenyl)methyl]-N-[(2S)-6-hydroxy-6-methylheptan-2-yl]-3-oxopiperazine-1-carboxamide

4-[(3,4-dimethylphenyl)methyl]-N-[(2S)-6-hydroxy-6-methylheptan-2-yl]-3-oxopiperazine-1-carboxamide (PubChem CID 126436563) has the molecular formula C22H35N3O3 and a molecular weight of 389.54 g/mol. Its IUPAC name is 4-[(3,4-dimethylphenyl)methyl]-N-[(2S)-6-hydroxy-6-methylheptan-2-yl]-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(3,4-dimethylphenyl)methyl]-N-[(2S)-6-hydroxy-6-methylheptan-2-yl]-3-oxopiperazine-1-carboxamide
PubChem CID126436563
Molecular FormulaC22H35N3O3
Molecular Weight389.54 g/mol
Exact Mass389.27
IUPAC Name4-[(3,4-dimethylphenyl)methyl]-N-[(2S)-6-hydroxy-6-methylheptan-2-yl]-3-oxopiperazine-1-carboxamide
SMILESCc1ccc(CN2CCN(C(=O)N[C@@H](C)CCCC(C)(C)O)CC2=O)cc1C
InChIInChI=1S/C22H35N3O3/c1-16-8-9-19(13-17(16)2)14-24-11-12-25(15-20(24)26)21(27)23-18(3)7-6-10-22(4,5)28/h8-9,13,18,28H,6-7,10-12,14-15H2,1-5H3,(H,23,27)/t18-/m0/s1
InChIKeySIQFYGSCCUWOTH-SFHVURJKSA-N
XLogP2.99
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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-[(3,4-dimethylphenyl)methyl]-4-(2-methyl-3-pyrrolidin-1-ylpropanoyl)piperazin-2-one
CID 70769668
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-ethyl-6-oxo-1H-pyridine-3-carbonyl)piperazin-2-one
CID 156585413
methyl N-[(2R)-1-[4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 96572112
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-[1-[4-[(4-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 70760409
4-[(2R)-2-hydroxypropanoyl]-1-[(3-methylphenyl)methyl]piperazin-2-one
CID 95870160
1-[4-[2-(3,4-dimethylphenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110799856
4-[(4-methylphenyl)methyl]-3-oxo-N-[3-(pyridin-3-ylamino)propyl]piperazine-1-carboxamide
CID 122561901

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethylphenyl)methyl]-N-[(2S)-6-hydroxy-6-methylheptan-2-yl]-3-oxopiperazine-1-carboxamide?
The IUPAC name of 4-[(3,4-dimethylphenyl)methyl]-N-[(2S)-6-hydroxy-6-methylheptan-2-yl]-3-oxopiperazine-1-carboxamide (CID 126436563) is 4-[(3,4-dimethylphenyl)methyl]-N-[(2S)-6-hydroxy-6-methylheptan-2-yl]-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for 4-[(3,4-dimethylphenyl)methyl]-N-[(2S)-6-hydroxy-6-methylheptan-2-yl]-3-oxopiperazine-1-carboxamide?
The canonical SMILES for 4-[(3,4-dimethylphenyl)methyl]-N-[(2S)-6-hydroxy-6-methylheptan-2-yl]-3-oxopiperazine-1-carboxamide is Cc1ccc(CN2CCN(C(=O)N[C@@H](C)CCCC(C)(C)O)CC2=O)cc1C.
What is the InChIKey of 4-[(3,4-dimethylphenyl)methyl]-N-[(2S)-6-hydroxy-6-methylheptan-2-yl]-3-oxopiperazine-1-carboxamide?
The InChIKey is SIQFYGSCCUWOTH-SFHVURJKSA-N. The full InChI is InChI=1S/C22H35N3O3/c1-16-8-9-19(13-17(16)2)14-24-11-12-25(15-20(24)26)21(27)23-18(3)7-6-10-22(4,5)28/h8-9,13,18,28H,6-7,10-12,14-15H2,1-5H3,(H,23,27)/t18-/m0/s1.
What are the key properties of 4-[(3,4-dimethylphenyl)methyl]-N-[(2S)-6-hydroxy-6-methylheptan-2-yl]-3-oxopiperazine-1-carboxamide?
4-[(3,4-dimethylphenyl)methyl]-N-[(2S)-6-hydroxy-6-methylheptan-2-yl]-3-oxopiperazine-1-carboxamide has a molecular weight of 389.54 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethylphenyl)methyl]-N-[(2S)-6-hydroxy-6-methylheptan-2-yl]-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 126436563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).