N-[2-(azepan-1-yl)ethyl]-2-[(2S)-3-oxo-1-propan-2-ylpiperazin-2-yl]-N-propan-2-ylacetamide

C20H38N4O2 — CID 95124995

IUPACN-[2-(azepan-1-yl)ethyl]-2-[(2S)-3-oxo-1-propan-2-ylpiperazin-2-yl]-N-propan-2-ylacetamide
SMILESCC(C)N(CCN1CCCCCC1)C(=O)C[C@H]1C(=O)NCCN1C(C)C
InChIInChI=1S/C20H38N4O2/c1-16(2)23-12-9-21-20(26)18(23)15-19(25)24(17(3)4)14-13-22-10-7-5-6-8-11-22/h16-18H,5-15H2,1-4H3,(H,21,26)/t18-/m0/s1
InChIKeyJBSRVFQWNVVKAL-SFHVURJKSA-N
MW366.55 g/mol
LogP1.70
Rot. Bonds7

About N-[2-(azepan-1-yl)ethyl]-2-[(2S)-3-oxo-1-propan-2-ylpiperazin-2-yl]-N-propan-2-ylacetamide

N-[2-(azepan-1-yl)ethyl]-2-[(2S)-3-oxo-1-propan-2-ylpiperazin-2-yl]-N-propan-2-ylacetamide (PubChem CID 95124995) has the molecular formula C20H38N4O2 and a molecular weight of 366.55 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-2-[(2S)-3-oxo-1-propan-2-ylpiperazin-2-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-2-[(2S)-3-oxo-1-propan-2-ylpiperazin-2-yl]-N-propan-2-ylacetamide
PubChem CID95124995
Molecular FormulaC20H38N4O2
Molecular Weight366.55 g/mol
Exact Mass366.30
IUPAC NameN-[2-(azepan-1-yl)ethyl]-2-[(2S)-3-oxo-1-propan-2-ylpiperazin-2-yl]-N-propan-2-ylacetamide
SMILESCC(C)N(CCN1CCCCCC1)C(=O)C[C@H]1C(=O)NCCN1C(C)C
InChIInChI=1S/C20H38N4O2/c1-16(2)23-12-9-21-20(26)18(23)15-19(25)24(17(3)4)14-13-22-10-7-5-6-8-11-22/h16-18H,5-15H2,1-4H3,(H,21,26)/t18-/m0/s1
InChIKeyJBSRVFQWNVVKAL-SFHVURJKSA-N
XLogP1.70
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.55
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-(3-oxo-1-propan-2-ylpiperazin-2-yl)-N-propan-2-ylacetamide
CID 56895504
N-(2-hydroxyethyl)-2-(3-oxo-1-propan-2-ylpiperazin-2-yl)-N-propylacetamide
CID 50950533
N-methyl-2-(3-oxo-1-propan-2-ylpiperazin-2-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 56905914
N-butyl-2-[(2R)-1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-propan-2-ylacetamide
CID 95722246
N-butyl-2-[(2S)-1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-propan-2-ylacetamide
CID 95720529
N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-2-[(2R)-3-oxo-1-propan-2-ylpiperazin-2-yl]acetamide
CID 95125941
methyl 2-methyl-2-[[2-[(2S)-3-oxo-1-propan-2-ylpiperazin-2-yl]acetyl]amino]propanoate
CID 95124713
2-(3-oxo-1-propan-2-ylpiperazin-2-yl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide
CID 56896917
N-ethyl-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-2-[(2R)-3-oxo-1-propan-2-ylpiperazin-2-yl]acetamide
CID 95729488
2-[1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-ethyl-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 45216925
N-[(2,6-dimethoxyphenyl)methyl]-2-[(2R)-3-oxo-1-propan-2-ylpiperazin-2-yl]acetamide
CID 42241907
N-methyl-2-[(2S)-3-oxo-1-propan-2-ylpiperazin-2-yl]-N-(quinolin-3-ylmethyl)acetamide
CID 95209407

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]-2-[(2S)-3-oxo-1-propan-2-ylpiperazin-2-yl]-N-propan-2-ylacetamide?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-2-[(2S)-3-oxo-1-propan-2-ylpiperazin-2-yl]-N-propan-2-ylacetamide (CID 95124995) is N-[2-(azepan-1-yl)ethyl]-2-[(2S)-3-oxo-1-propan-2-ylpiperazin-2-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-2-[(2S)-3-oxo-1-propan-2-ylpiperazin-2-yl]-N-propan-2-ylacetamide?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-2-[(2S)-3-oxo-1-propan-2-ylpiperazin-2-yl]-N-propan-2-ylacetamide is CC(C)N(CCN1CCCCCC1)C(=O)C[C@H]1C(=O)NCCN1C(C)C.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-2-[(2S)-3-oxo-1-propan-2-ylpiperazin-2-yl]-N-propan-2-ylacetamide?
The InChIKey is JBSRVFQWNVVKAL-SFHVURJKSA-N. The full InChI is InChI=1S/C20H38N4O2/c1-16(2)23-12-9-21-20(26)18(23)15-19(25)24(17(3)4)14-13-22-10-7-5-6-8-11-22/h16-18H,5-15H2,1-4H3,(H,21,26)/t18-/m0/s1.
What are the key properties of N-[2-(azepan-1-yl)ethyl]-2-[(2S)-3-oxo-1-propan-2-ylpiperazin-2-yl]-N-propan-2-ylacetamide?
N-[2-(azepan-1-yl)ethyl]-2-[(2S)-3-oxo-1-propan-2-ylpiperazin-2-yl]-N-propan-2-ylacetamide has a molecular weight of 366.55 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)ethyl]-2-[(2S)-3-oxo-1-propan-2-ylpiperazin-2-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 95124995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).