N-butyl-2-[(2S)-1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-propan-2-ylacetamide

C21H33N3O2 — CID 95720529

IUPACN-butyl-2-[(2S)-1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-propan-2-ylacetamide
SMILESCCCCN(C(=O)C[C@H]1C(=O)NCCN1Cc1ccccc1C)C(C)C
InChIInChI=1S/C21H33N3O2/c1-5-6-12-24(16(2)3)20(25)14-19-21(26)22-11-13-23(19)15-18-10-8-7-9-17(18)4/h7-10,16,19H,5-6,11-15H2,1-4H3,(H,22,26)/t19-/m0/s1
InChIKeyWUYMKSXBNFTTRF-IBGZPJMESA-N
MW359.51 g/mol
LogP2.72
Rot. Bonds8

About N-butyl-2-[(2S)-1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-propan-2-ylacetamide

N-butyl-2-[(2S)-1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-propan-2-ylacetamide (PubChem CID 95720529) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is N-butyl-2-[(2S)-1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound NameN-butyl-2-[(2S)-1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-propan-2-ylacetamide
PubChem CID95720529
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC NameN-butyl-2-[(2S)-1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-propan-2-ylacetamide
SMILESCCCCN(C(=O)C[C@H]1C(=O)NCCN1Cc1ccccc1C)C(C)C
InChIInChI=1S/C21H33N3O2/c1-5-6-12-24(16(2)3)20(25)14-19-21(26)22-11-13-23(19)15-18-10-8-7-9-17(18)4/h7-10,16,19H,5-6,11-15H2,1-4H3,(H,22,26)/t19-/m0/s1
InChIKeyWUYMKSXBNFTTRF-IBGZPJMESA-N
XLogP2.72
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-butyl-2-[(2R)-1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-propan-2-ylacetamide
CID 95722246
2-[(2R)-1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
CID 952252
2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-methylpropyl)-N-propan-2-ylacetamide
CID 56897419
N-butyl-2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide
CID 45230540
N-methyl-2-[1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 45242796
4-[(2-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-2-one
CID 45201951
(3R)-3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazin-2-one
CID 25277529
2-[1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-ylacetamide
CID 45247520
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-[(2S)-1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 95724218
2-[(2R)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-propylacetamide
CID 95708335
N-cyclooctyl-2-[1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 24792111
N-(3-methoxypropyl)-2-[1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 45212622

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(2S)-1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-propan-2-ylacetamide?
The IUPAC name of N-butyl-2-[(2S)-1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-propan-2-ylacetamide (CID 95720529) is N-butyl-2-[(2S)-1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for N-butyl-2-[(2S)-1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-propan-2-ylacetamide?
The canonical SMILES for N-butyl-2-[(2S)-1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-propan-2-ylacetamide is CCCCN(C(=O)C[C@H]1C(=O)NCCN1Cc1ccccc1C)C(C)C.
What is the InChIKey of N-butyl-2-[(2S)-1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-propan-2-ylacetamide?
The InChIKey is WUYMKSXBNFTTRF-IBGZPJMESA-N. The full InChI is InChI=1S/C21H33N3O2/c1-5-6-12-24(16(2)3)20(25)14-19-21(26)22-11-13-23(19)15-18-10-8-7-9-17(18)4/h7-10,16,19H,5-6,11-15H2,1-4H3,(H,22,26)/t19-/m0/s1.
What are the key properties of N-butyl-2-[(2S)-1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-propan-2-ylacetamide?
N-butyl-2-[(2S)-1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-propan-2-ylacetamide has a molecular weight of 359.51 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(2S)-1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 95720529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).