4-[2-(azepan-1-yl)propanoyl]-1-(4-methylphenyl)piperazin-2-one

C20H29N3O2 — CID 70776563

IUPAC4-[2-(azepan-1-yl)propanoyl]-1-(4-methylphenyl)piperazin-2-one
SMILESCc1ccc(N2CCN(C(=O)C(C)N3CCCCCC3)CC2=O)cc1
InChIInChI=1S/C20H29N3O2/c1-16-7-9-18(10-8-16)23-14-13-22(15-19(23)24)20(25)17(2)21-11-5-3-4-6-12-21/h7-10,17H,3-6,11-15H2,1-2H3
InChIKeyOZFSFTZMGKFLGT-UHFFFAOYSA-N
MW343.47 g/mol
LogP2.43
Rot. Bonds3

About 4-[2-(azepan-1-yl)propanoyl]-1-(4-methylphenyl)piperazin-2-one

4-[2-(azepan-1-yl)propanoyl]-1-(4-methylphenyl)piperazin-2-one (PubChem CID 70776563) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 4-[2-(azepan-1-yl)propanoyl]-1-(4-methylphenyl)piperazin-2-one.

Molecular Properties

Compound Name4-[2-(azepan-1-yl)propanoyl]-1-(4-methylphenyl)piperazin-2-one
PubChem CID70776563
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name4-[2-(azepan-1-yl)propanoyl]-1-(4-methylphenyl)piperazin-2-one
SMILESCc1ccc(N2CCN(C(=O)C(C)N3CCCCCC3)CC2=O)cc1
InChIInChI=1S/C20H29N3O2/c1-16-7-9-18(10-8-16)23-14-13-22(15-19(23)24)20(25)17(2)21-11-5-3-4-6-12-21/h7-10,17H,3-6,11-15H2,1-2H3
InChIKeyOZFSFTZMGKFLGT-UHFFFAOYSA-N
XLogP2.43
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2S)-1-[4-(4-methylphenyl)-3-oxopiperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one
CID 96578085
1-(4-methylphenyl)-4-(3-pyrrolidin-1-ylpropanoyl)piperazin-2-one
CID 70741232
4-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-1-phenylpiperazin-2-one
CID 96574547
4-[(2R)-2-hydroxy-2-naphthalen-2-ylacetyl]-1-(4-methylphenyl)piperazin-2-one
CID 70783427
1-(4-methoxyphenyl)-4-[2-(4-methylpyrazol-1-yl)propanoyl]piperazin-2-one
CID 70763294
1-(4-methylphenyl)-4-[(4S)-4-(4-methylpiperazin-1-yl)pentanoyl]piperazin-2-one
CID 96579737
1-(4-methylphenyl)-4-[2-(4-propan-2-ylmorpholin-2-yl)acetyl]piperazin-2-one
CID 70744765
1-(4-methylphenyl)-4-[(4R)-4-morpholin-4-ylpentanoyl]piperazin-2-one
CID 96573400
1-phenyl-4-[(4R)-4-piperidin-1-ylpentanoyl]piperazin-2-one
CID 96578207
1-(4-methylphenyl)-4-(4-methylsulfanylbenzoyl)piperazin-2-one
CID 70756809
4-(3-hydroxy-2-methylbenzoyl)-1-(4-methylphenyl)piperazin-2-one
CID 70717876
1-phenyl-4-[5-(1-piperidin-1-ylethyl)furan-2-carbonyl]piperazin-2-one
CID 70784599

Frequently Asked Questions

What is the IUPAC name of 4-[2-(azepan-1-yl)propanoyl]-1-(4-methylphenyl)piperazin-2-one?
The IUPAC name of 4-[2-(azepan-1-yl)propanoyl]-1-(4-methylphenyl)piperazin-2-one (CID 70776563) is 4-[2-(azepan-1-yl)propanoyl]-1-(4-methylphenyl)piperazin-2-one.
What is the SMILES notation for 4-[2-(azepan-1-yl)propanoyl]-1-(4-methylphenyl)piperazin-2-one?
The canonical SMILES for 4-[2-(azepan-1-yl)propanoyl]-1-(4-methylphenyl)piperazin-2-one is Cc1ccc(N2CCN(C(=O)C(C)N3CCCCCC3)CC2=O)cc1.
What is the InChIKey of 4-[2-(azepan-1-yl)propanoyl]-1-(4-methylphenyl)piperazin-2-one?
The InChIKey is OZFSFTZMGKFLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-16-7-9-18(10-8-16)23-14-13-22(15-19(23)24)20(25)17(2)21-11-5-3-4-6-12-21/h7-10,17H,3-6,11-15H2,1-2H3.
What are the key properties of 4-[2-(azepan-1-yl)propanoyl]-1-(4-methylphenyl)piperazin-2-one?
4-[2-(azepan-1-yl)propanoyl]-1-(4-methylphenyl)piperazin-2-one has a molecular weight of 343.47 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(azepan-1-yl)propanoyl]-1-(4-methylphenyl)piperazin-2-one is sourced from PubChem (CID 70776563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).