6-chloro-N-[4-(diethylcarbamoyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

C21H23ClN2O4 — CID 9193042

IUPAC6-chloro-N-[4-(diethylcarbamoyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESCCN(CC)C(=O)c1ccc(NC(=O)c2cc(Cl)c3c(c2)OCCCO3)cc1
InChIInChI=1S/C21H23ClN2O4/c1-3-24(4-2)21(26)14-6-8-16(9-7-14)23-20(25)15-12-17(22)19-18(13-15)27-10-5-11-28-19/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,23,25)
InChIKeyWTFLZZIWWLYVQK-UHFFFAOYSA-N
MW402.88 g/mol
LogP4.24
Rot. Bonds5

About 6-chloro-N-[4-(diethylcarbamoyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

6-chloro-N-[4-(diethylcarbamoyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (PubChem CID 9193042) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is 6-chloro-N-[4-(diethylcarbamoyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[4-(diethylcarbamoyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
PubChem CID9193042
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC Name6-chloro-N-[4-(diethylcarbamoyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESCCN(CC)C(=O)c1ccc(NC(=O)c2cc(Cl)c3c(c2)OCCCO3)cc1
InChIInChI=1S/C21H23ClN2O4/c1-3-24(4-2)21(26)14-6-8-16(9-7-14)23-20(25)15-12-17(22)19-18(13-15)27-10-5-11-28-19/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,23,25)
InChIKeyWTFLZZIWWLYVQK-UHFFFAOYSA-N
XLogP4.24
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-N-(4-methylsulfanylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 27365355
6-chloro-N-(3-chloro-4-methylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 7668061
5-chloro-N,N-diethyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 60651938
6-chloro-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 7668576
N-[[4-(butanoylamino)phenyl]methyl]-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 55780759
6-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 27665951
6-chloro-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 55509458
1-(4-butylphenyl)-3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)amino]thiourea
CID 26263060
6-chloro-N-(2-chlorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 29195478
6-chloro-N-(2-methylbutan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 46554789
6-chloro-N-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 29198594
N-(2-benzamidoethyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 38230683

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[4-(diethylcarbamoyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The IUPAC name of 6-chloro-N-[4-(diethylcarbamoyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (CID 9193042) is 6-chloro-N-[4-(diethylcarbamoyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.
What is the SMILES notation for 6-chloro-N-[4-(diethylcarbamoyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The canonical SMILES for 6-chloro-N-[4-(diethylcarbamoyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is CCN(CC)C(=O)c1ccc(NC(=O)c2cc(Cl)c3c(c2)OCCCO3)cc1.
What is the InChIKey of 6-chloro-N-[4-(diethylcarbamoyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The InChIKey is WTFLZZIWWLYVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O4/c1-3-24(4-2)21(26)14-6-8-16(9-7-14)23-20(25)15-12-17(22)19-18(13-15)27-10-5-11-28-19/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,23,25).
What are the key properties of 6-chloro-N-[4-(diethylcarbamoyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
6-chloro-N-[4-(diethylcarbamoyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide has a molecular weight of 402.88 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[4-(diethylcarbamoyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is sourced from PubChem (CID 9193042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).