6-chloro-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

C21H23ClN2O4 — CID 9319042

IUPAC6-chloro-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESCc1ccc(C)c(NC(=O)CN(C)C(=O)c2cc(Cl)c3c(c2)OCCCO3)c1
InChIInChI=1S/C21H23ClN2O4/c1-13-5-6-14(2)17(9-13)23-19(25)12-24(3)21(26)15-10-16(22)20-18(11-15)27-7-4-8-28-20/h5-6,9-11H,4,7-8,12H2,1-3H3,(H,23,25)
InChIKeyIPASJYRXCFNGAS-UHFFFAOYSA-N
MW402.88 g/mol
LogP3.83
Rot. Bonds4

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

6-chloro-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (PubChem CID 9319042) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is 6-chloro-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
PubChem CID9319042
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC Name6-chloro-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESCc1ccc(C)c(NC(=O)CN(C)C(=O)c2cc(Cl)c3c(c2)OCCCO3)c1
InChIInChI=1S/C21H23ClN2O4/c1-13-5-6-14(2)17(9-13)23-19(25)12-24(3)21(26)15-10-16(22)20-18(11-15)27-7-4-8-28-20/h5-6,9-11H,4,7-8,12H2,1-3H3,(H,23,25)
InChIKeyIPASJYRXCFNGAS-UHFFFAOYSA-N
XLogP3.83
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-chloro-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 9427980
6-chloro-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 9186397
N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 9479956
3,4-dichloro-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylbenzamide
CID 2672632
6-chloro-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 17437337
6-chloro-N-(2,5-dimethylphenyl)-N-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 56502370
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide
CID 27018713
N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 9318892
N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylnaphthalene-2-carboxamide
CID 8914643
4-benzoyl-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylbenzamide
CID 9479837
6-chloro-N-(3-chloro-4-methylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 7668061
5-methoxy-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9374583

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The IUPAC name of 6-chloro-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (CID 9319042) is 6-chloro-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.
What is the SMILES notation for 6-chloro-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The canonical SMILES for 6-chloro-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2cc(Cl)c3c(c2)OCCCO3)c1.
What is the InChIKey of 6-chloro-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The InChIKey is IPASJYRXCFNGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O4/c1-13-5-6-14(2)17(9-13)23-19(25)12-24(3)21(26)15-10-16(22)20-18(11-15)27-7-4-8-28-20/h5-6,9-11H,4,7-8,12H2,1-3H3,(H,23,25).
What are the key properties of 6-chloro-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
6-chloro-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide has a molecular weight of 402.88 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is sourced from PubChem (CID 9319042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).