3,4-dichloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide

C16H20Cl2N2O2 — CID 78802534

IUPAC3,4-dichloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
SMILESO=C(NCCCN1CCCCCC1=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H20Cl2N2O2/c17-13-7-6-12(11-14(13)18)16(22)19-8-4-10-20-9-3-1-2-5-15(20)21/h6-7,11H,1-5,8-10H2,(H,19,22)
InChIKeyOTKUDOVAXMIRQC-UHFFFAOYSA-N
MW343.25 g/mol
LogP3.52
Rot. Bonds5

About 3,4-dichloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide

3,4-dichloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide (PubChem CID 78802534) has the molecular formula C16H20Cl2N2O2 and a molecular weight of 343.25 g/mol. Its IUPAC name is 3,4-dichloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
PubChem CID78802534
Molecular FormulaC16H20Cl2N2O2
Molecular Weight343.25 g/mol
Exact Mass342.09
IUPAC Name3,4-dichloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
SMILESO=C(NCCCN1CCCCCC1=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H20Cl2N2O2/c17-13-7-6-12(11-14(13)18)16(22)19-8-4-10-20-9-3-1-2-5-15(20)21/h6-7,11H,1-5,8-10H2,(H,19,22)
InChIKeyOTKUDOVAXMIRQC-UHFFFAOYSA-N
XLogP3.52
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 53.52
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-chloro-4-iodo-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 103734648
3-chloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 46537539
3,5-dichloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 78802475
4-fluoro-N-[3-(2-oxoazepan-1-yl)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 46596810
5,6-dichloro-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide
CID 60635904
4-cyano-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 39959545
3,4-dichloro-N-[2-oxo-2-[2-[2-(2-oxoazepan-1-yl)acetyl]hydrazinyl]ethyl]benzamide
CID 9218955
1-oxido-N-[3-(2-oxoazepan-1-yl)propyl]pyridin-1-ium-4-carboxamide
CID 134025902
3,4-dichloro-N-[3-[4-[3-[(3,4-dichlorobenzoyl)amino]propyl]piperazin-1-yl]propyl]benzamide
CID 3672547
4,5-dichloro-N-[3-(2-oxoazepan-1-yl)propyl]-1H-pyrrole-2-carboxamide
CID 78833609
3-chloro-4-fluoro-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzamide
CID 90650238
3,4-dichloro-N-[3-(2-oxo-1,3-oxazolidin-3-yl)propyl]benzamide
CID 110719239

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide (CID 78802534) is 3,4-dichloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide is O=C(NCCCN1CCCCCC1=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide?
The InChIKey is OTKUDOVAXMIRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N2O2/c17-13-7-6-12(11-14(13)18)16(22)19-8-4-10-20-9-3-1-2-5-15(20)21/h6-7,11H,1-5,8-10H2,(H,19,22).
What are the key properties of 3,4-dichloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide?
3,4-dichloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide has a molecular weight of 343.25 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide is sourced from PubChem (CID 78802534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).