N-[1-(3-chlorophenyl)ethyl]-2-(2-oxoazepan-1-yl)acetamide

C16H21ClN2O2 — CID 47005488

IUPACN-[1-(3-chlorophenyl)ethyl]-2-(2-oxoazepan-1-yl)acetamide
SMILESCC(NC(=O)CN1CCCCCC1=O)c1cccc(Cl)c1
InChIInChI=1S/C16H21ClN2O2/c1-12(13-6-5-7-14(17)10-13)18-15(20)11-19-9-4-2-3-8-16(19)21/h5-7,10,12H,2-4,8-9,11H2,1H3,(H,18,20)
InChIKeyCAAFIQNGSCHLJN-UHFFFAOYSA-N
MW308.81 g/mol
LogP2.92
Rot. Bonds4

About N-[1-(3-chlorophenyl)ethyl]-2-(2-oxoazepan-1-yl)acetamide

N-[1-(3-chlorophenyl)ethyl]-2-(2-oxoazepan-1-yl)acetamide (PubChem CID 47005488) has the molecular formula C16H21ClN2O2 and a molecular weight of 308.81 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)ethyl]-2-(2-oxoazepan-1-yl)acetamide.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)ethyl]-2-(2-oxoazepan-1-yl)acetamide
PubChem CID47005488
Molecular FormulaC16H21ClN2O2
Molecular Weight308.81 g/mol
Exact Mass308.13
IUPAC NameN-[1-(3-chlorophenyl)ethyl]-2-(2-oxoazepan-1-yl)acetamide
SMILESCC(NC(=O)CN1CCCCCC1=O)c1cccc(Cl)c1
InChIInChI=1S/C16H21ClN2O2/c1-12(13-6-5-7-14(17)10-13)18-15(20)11-19-9-4-2-3-8-16(19)21/h5-7,10,12H,2-4,8-9,11H2,1H3,(H,18,20)
InChIKeyCAAFIQNGSCHLJN-UHFFFAOYSA-N
XLogP2.92
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-oxoazepan-1-yl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 41074693
N-[(1R)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-(2-oxoazepan-1-yl)acetamide
CID 94107373
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-(2-oxoazepan-1-yl)acetamide
CID 31321499
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(2-oxoazocan-1-yl)acetamide
CID 136577101
2-(2-oxopiperidin-1-yl)-N-propan-2-ylacetamide
CID 110689762
2-(2-oxoazepan-1-yl)-N-[1-(1H-pyrazol-4-yl)ethyl]acetamide
CID 103856148
2-(4-acetylpiperazin-1-yl)-N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide
CID 8904150
N-[(1R)-1-(3-chlorophenyl)ethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7877636
N-(2-ethyl-1-phenylbutyl)-2-(2-oxoazocan-1-yl)acetamide
CID 55763443
N-[1-(3-chlorophenyl)ethyl]-2-(propan-2-ylamino)acetamide
CID 60640928
2-chloro-N-[1-(3-chlorophenyl)ethyl]acetamide
CID 3764710
N-[1-(3-chlorophenyl)ethyl]-2-(4-propylpiperazin-1-yl)acetamide
CID 4789308

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)ethyl]-2-(2-oxoazepan-1-yl)acetamide?
The IUPAC name of N-[1-(3-chlorophenyl)ethyl]-2-(2-oxoazepan-1-yl)acetamide (CID 47005488) is N-[1-(3-chlorophenyl)ethyl]-2-(2-oxoazepan-1-yl)acetamide.
What is the SMILES notation for N-[1-(3-chlorophenyl)ethyl]-2-(2-oxoazepan-1-yl)acetamide?
The canonical SMILES for N-[1-(3-chlorophenyl)ethyl]-2-(2-oxoazepan-1-yl)acetamide is CC(NC(=O)CN1CCCCCC1=O)c1cccc(Cl)c1.
What is the InChIKey of N-[1-(3-chlorophenyl)ethyl]-2-(2-oxoazepan-1-yl)acetamide?
The InChIKey is CAAFIQNGSCHLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O2/c1-12(13-6-5-7-14(17)10-13)18-15(20)11-19-9-4-2-3-8-16(19)21/h5-7,10,12H,2-4,8-9,11H2,1H3,(H,18,20).
What are the key properties of N-[1-(3-chlorophenyl)ethyl]-2-(2-oxoazepan-1-yl)acetamide?
N-[1-(3-chlorophenyl)ethyl]-2-(2-oxoazepan-1-yl)acetamide has a molecular weight of 308.81 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)ethyl]-2-(2-oxoazepan-1-yl)acetamide is sourced from PubChem (CID 47005488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).