3-chloro-N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]benzamide

C18H18ClNO3 — CID 110787887

IUPAC3-chloro-N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]benzamide
SMILESO=C(NCCc1ccc2c(c1)OCCCO2)c1cccc(Cl)c1
InChIInChI=1S/C18H18ClNO3/c19-15-4-1-3-14(12-15)18(21)20-8-7-13-5-6-16-17(11-13)23-10-2-9-22-16/h1,3-6,11-12H,2,7-10H2,(H,20,21)
InChIKeyPEYDEIAMBNDHJO-UHFFFAOYSA-N
MW331.80 g/mol
LogP3.47
Rot. Bonds4

About 3-chloro-N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]benzamide

3-chloro-N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]benzamide (PubChem CID 110787887) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is 3-chloro-N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]benzamide
PubChem CID110787887
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Name3-chloro-N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]benzamide
SMILESO=C(NCCc1ccc2c(c1)OCCCO2)c1cccc(Cl)c1
InChIInChI=1S/C18H18ClNO3/c19-15-4-1-3-14(12-15)18(21)20-8-7-13-5-6-16-17(11-13)23-10-2-9-22-16/h1,3-6,11-12H,2,7-10H2,(H,20,21)
InChIKeyPEYDEIAMBNDHJO-UHFFFAOYSA-N
XLogP3.47
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-chloro-N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(3-chlorophenyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 110767505
N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3H-benzimidazole-5-carboxamide
CID 110795256
N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]pyridine-3-carboxamide;hydrochloride
CID 110787889
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(3-chlorophenyl)ethyl]acetamide
CID 18114714
3-chloro-N-[2-[4-(dimethylamino)phenyl]ethyl]benzamide
CID 16889424
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-fluorobenzamide
CID 2677541
(2R)-N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]phenyl]oxolane-2-carboxamide
CID 52509495
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 17474559
N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 16547660
N-[2-(1,3-benzoxazol-5-yl)ethyl]-3-chlorobenzamide
CID 110707375
N-[2-(3-chlorophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide
CID 110764009
3-chloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzamide
CID 110787066

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]benzamide?
The IUPAC name of 3-chloro-N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]benzamide (CID 110787887) is 3-chloro-N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]benzamide.
What is the SMILES notation for 3-chloro-N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]benzamide?
The canonical SMILES for 3-chloro-N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]benzamide is O=C(NCCc1ccc2c(c1)OCCCO2)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]benzamide?
The InChIKey is PEYDEIAMBNDHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3/c19-15-4-1-3-14(12-15)18(21)20-8-7-13-5-6-16-17(11-13)23-10-2-9-22-16/h1,3-6,11-12H,2,7-10H2,(H,20,21).
What are the key properties of 3-chloro-N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]benzamide?
3-chloro-N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]benzamide has a molecular weight of 331.80 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]benzamide is sourced from PubChem (CID 110787887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).