3-chloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide

C16H21ClN2O2 — CID 46537539

IUPAC3-chloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
SMILESO=C(NCCCN1CCCCCC1=O)c1cccc(Cl)c1
InChIInChI=1S/C16H21ClN2O2/c17-14-7-4-6-13(12-14)16(21)18-9-5-11-19-10-3-1-2-8-15(19)20/h4,6-7,12H,1-3,5,8-11H2,(H,18,21)
InChIKeyUWWHHFMQYOJNKY-UHFFFAOYSA-N
MW308.81 g/mol
LogP2.86
Rot. Bonds5

About 3-chloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide

3-chloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide (PubChem CID 46537539) has the molecular formula C16H21ClN2O2 and a molecular weight of 308.81 g/mol. Its IUPAC name is 3-chloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
PubChem CID46537539
Molecular FormulaC16H21ClN2O2
Molecular Weight308.81 g/mol
Exact Mass308.13
IUPAC Name3-chloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
SMILESO=C(NCCCN1CCCCCC1=O)c1cccc(Cl)c1
InChIInChI=1S/C16H21ClN2O2/c17-14-7-4-6-13(12-14)16(21)18-9-5-11-19-10-3-1-2-8-15(19)20/h4,6-7,12H,1-3,5,8-11H2,(H,18,21)
InChIKeyUWWHHFMQYOJNKY-UHFFFAOYSA-N
XLogP2.86
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,5-dichloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 78802475
3-chloro-N-[2-oxo-2-[2-(2-oxoazepan-1-yl)ethylamino]ethyl]benzamide
CID 55694248
3,4-dichloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 78802534
4-chloro-2-fluoro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 46521635
3-chloro-N-(2-piperidin-1-ylethyl)benzamide
CID 4581034
3-acetamido-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 30482762
3-chloro-4-iodo-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 103734648
1-oxido-N-[3-(2-oxoazepan-1-yl)propyl]pyridin-1-ium-4-carboxamide
CID 134025902
4-fluoro-N-[3-(2-oxoazepan-1-yl)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 46596810
3-acetamido-N-[2-(2-oxopiperidin-1-yl)ethyl]benzamide
CID 110743652
4-cyano-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 39959545
5-bromo-N-[3-(2-oxoazepan-1-yl)propyl]furan-3-carboxamide
CID 154835150

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide?
The IUPAC name of 3-chloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide (CID 46537539) is 3-chloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide.
What is the SMILES notation for 3-chloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide?
The canonical SMILES for 3-chloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide is O=C(NCCCN1CCCCCC1=O)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide?
The InChIKey is UWWHHFMQYOJNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O2/c17-14-7-4-6-13(12-14)16(21)18-9-5-11-19-10-3-1-2-8-15(19)20/h4,6-7,12H,1-3,5,8-11H2,(H,18,21).
What are the key properties of 3-chloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide?
3-chloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide has a molecular weight of 308.81 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide is sourced from PubChem (CID 46537539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).