6-chloro-N-(1-phenylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

C18H18ClNO3 — CID 46672343

IUPAC6-chloro-N-(1-phenylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESCC(NC(=O)c1cc(Cl)c2c(c1)OCCCO2)c1ccccc1
InChIInChI=1S/C18H18ClNO3/c1-12(13-6-3-2-4-7-13)20-18(21)14-10-15(19)17-16(11-14)22-8-5-9-23-17/h2-4,6-7,10-12H,5,8-9H2,1H3,(H,20,21)
InChIKeyUSVPZPKBXUSZTB-UHFFFAOYSA-N
MW331.80 g/mol
LogP3.99
Rot. Bonds3

About 6-chloro-N-(1-phenylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

6-chloro-N-(1-phenylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (PubChem CID 46672343) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is 6-chloro-N-(1-phenylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(1-phenylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
PubChem CID46672343
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Name6-chloro-N-(1-phenylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESCC(NC(=O)c1cc(Cl)c2c(c1)OCCCO2)c1ccccc1
InChIInChI=1S/C18H18ClNO3/c1-12(13-6-3-2-4-7-13)20-18(21)14-10-15(19)17-16(11-14)22-8-5-9-23-17/h2-4,6-7,10-12H,5,8-9H2,1H3,(H,20,21)
InChIKeyUSVPZPKBXUSZTB-UHFFFAOYSA-N
XLogP3.99
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 27648173
N-butan-2-yl-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 46612079
(2R)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)amino]-3-phenylpropanoic acid
CID 167956913
(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
CID 54990844
N-(2-benzamidoethyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 38230683
5-chloro-N-[(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 39758913
7-chloro-N-[1-(4-fluorophenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 46654256
6-chloro-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 51126130
N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7534852
6-chloro-N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 55589069
6-chloro-N-(2-chlorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 29195478
2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-hydroxybutanoic acid
CID 43238842

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(1-phenylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The IUPAC name of 6-chloro-N-(1-phenylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (CID 46672343) is 6-chloro-N-(1-phenylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.
What is the SMILES notation for 6-chloro-N-(1-phenylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The canonical SMILES for 6-chloro-N-(1-phenylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is CC(NC(=O)c1cc(Cl)c2c(c1)OCCCO2)c1ccccc1.
What is the InChIKey of 6-chloro-N-(1-phenylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The InChIKey is USVPZPKBXUSZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3/c1-12(13-6-3-2-4-7-13)20-18(21)14-10-15(19)17-16(11-14)22-8-5-9-23-17/h2-4,6-7,10-12H,5,8-9H2,1H3,(H,20,21).
What are the key properties of 6-chloro-N-(1-phenylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
6-chloro-N-(1-phenylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide has a molecular weight of 331.80 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(1-phenylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is sourced from PubChem (CID 46672343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).