3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(3-chlorophenyl)propanamide

C21H31ClN4O2 — CID 55482910

IUPAC3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(3-chlorophenyl)propanamide
SMILESO=C(CCN1CCN(CC(=O)N2CCCCCC2)CC1)Nc1cccc(Cl)c1
InChIInChI=1S/C21H31ClN4O2/c22-18-6-5-7-19(16-18)23-20(27)8-11-24-12-14-25(15-13-24)17-21(28)26-9-3-1-2-4-10-26/h5-7,16H,1-4,8-15,17H2,(H,23,27)
InChIKeyUTCVHYHHJAUQAA-UHFFFAOYSA-N
MW406.96 g/mol
LogP2.69
Rot. Bonds6

About 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(3-chlorophenyl)propanamide

3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(3-chlorophenyl)propanamide (PubChem CID 55482910) has the molecular formula C21H31ClN4O2 and a molecular weight of 406.96 g/mol. Its IUPAC name is 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(3-chlorophenyl)propanamide.

Molecular Properties

Compound Name3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(3-chlorophenyl)propanamide
PubChem CID55482910
Molecular FormulaC21H31ClN4O2
Molecular Weight406.96 g/mol
Exact Mass406.21
IUPAC Name3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(3-chlorophenyl)propanamide
SMILESO=C(CCN1CCN(CC(=O)N2CCCCCC2)CC1)Nc1cccc(Cl)c1
InChIInChI=1S/C21H31ClN4O2/c22-18-6-5-7-19(16-18)23-20(27)8-11-24-12-14-25(15-13-24)17-21(28)26-9-3-1-2-4-10-26/h5-7,16H,1-4,8-15,17H2,(H,23,27)
InChIKeyUTCVHYHHJAUQAA-UHFFFAOYSA-N
XLogP2.69
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.96
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(3-chlorophenyl)acetamide
CID 34905366
N-(3-chlorophenyl)-3-piperidin-1-ylpropanamide chloride
CID 53313683
3-(azepan-1-yl)-N-(3-chlorophenyl)-3-oxopropanamide
CID 108952689
N-(4-chloro-2-fluorophenyl)-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanamide
CID 18133462
N-(3-chlorophenyl)-2-pyrrolidin-1-ylacetamide;hydrochloride
CID 2917131
N-(3-chlorophenyl)-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]acetamide
CID 115745385
N-(3-chlorophenyl)-3-(4-phenylpiperazin-1-yl)propanamide;hydrochloride
CID 19661841
N-(3-chlorophenyl)-3-(1,4-diazepan-1-yl)propanamide
CID 43340911
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(3-methylphenyl)acetamide
CID 34905400
N-(3-chlorophenyl)-3-(4-methylpiperidin-1-yl)propanamide
CID 109014570
N-(3,5-dichlorophenyl)-3-piperidin-1-ylpropanamide
CID 23906957
N-(3-chlorophenyl)-3-[4-(2-fluorophenyl)piperazin-1-yl]propanamide
CID 2901592

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(3-chlorophenyl)propanamide?
The IUPAC name of 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(3-chlorophenyl)propanamide (CID 55482910) is 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(3-chlorophenyl)propanamide.
What is the SMILES notation for 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(3-chlorophenyl)propanamide?
The canonical SMILES for 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(3-chlorophenyl)propanamide is O=C(CCN1CCN(CC(=O)N2CCCCCC2)CC1)Nc1cccc(Cl)c1.
What is the InChIKey of 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(3-chlorophenyl)propanamide?
The InChIKey is UTCVHYHHJAUQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClN4O2/c22-18-6-5-7-19(16-18)23-20(27)8-11-24-12-14-25(15-13-24)17-21(28)26-9-3-1-2-4-10-26/h5-7,16H,1-4,8-15,17H2,(H,23,27).
What are the key properties of 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(3-chlorophenyl)propanamide?
3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(3-chlorophenyl)propanamide has a molecular weight of 406.96 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(3-chlorophenyl)propanamide is sourced from PubChem (CID 55482910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).