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

C21H24ClNO3 — CID 56502370

IUPAC6-chloro-N-(2,5-dimethylphenyl)-N-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESCc1ccc(C)c(N(C(=O)c2cc(Cl)c3c(c2)OCCCO3)C(C)C)c1
InChIInChI=1S/C21H24ClNO3/c1-13(2)23(18-10-14(3)6-7-15(18)4)21(24)16-11-17(22)20-19(12-16)25-8-5-9-26-20/h6-7,10-13H,5,8-9H2,1-4H3
InChIKeyQMIFQFDMODOOCK-UHFFFAOYSA-N
MW373.88 g/mol
LogP5.17
Rot. Bonds3

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

6-chloro-N-(2,5-dimethylphenyl)-N-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (PubChem CID 56502370) has the molecular formula C21H24ClNO3 and a molecular weight of 373.88 g/mol. Its IUPAC name is 6-chloro-N-(2,5-dimethylphenyl)-N-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(2,5-dimethylphenyl)-N-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
PubChem CID56502370
Molecular FormulaC21H24ClNO3
Molecular Weight373.88 g/mol
Exact Mass373.14
IUPAC Name6-chloro-N-(2,5-dimethylphenyl)-N-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESCc1ccc(C)c(N(C(=O)c2cc(Cl)c3c(c2)OCCCO3)C(C)C)c1
InChIInChI=1S/C21H24ClNO3/c1-13(2)23(18-10-14(3)6-7-15(18)4)21(24)16-11-17(22)20-19(12-16)25-8-5-9-26-20/h6-7,10-13H,5,8-9H2,1-4H3
InChIKeyQMIFQFDMODOOCK-UHFFFAOYSA-N
XLogP5.17
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.88
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-chloro-N-(2,5-dimethylphenyl)-N-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide with MolForge

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Related Compounds

6-chloro-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 9319042
5-chloro-N-methyl-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 86920331
6-chloro-N-(3-chloro-4-methylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 7668061
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 8958867
N-(2-benzamidoethyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 38230683
N-butan-2-yl-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 46612079
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-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methylbenzamide
CID 9048872
5-chloro-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 27648173
6-chloro-N-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 29198594
6-chloro-N-(1-phenylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 46672343
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-N-(2-methylphenyl)acetamide
CID 43052335

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(2,5-dimethylphenyl)-N-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The IUPAC name of 6-chloro-N-(2,5-dimethylphenyl)-N-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (CID 56502370) is 6-chloro-N-(2,5-dimethylphenyl)-N-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.
What is the SMILES notation for 6-chloro-N-(2,5-dimethylphenyl)-N-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The canonical SMILES for 6-chloro-N-(2,5-dimethylphenyl)-N-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is Cc1ccc(C)c(N(C(=O)c2cc(Cl)c3c(c2)OCCCO3)C(C)C)c1.
What is the InChIKey of 6-chloro-N-(2,5-dimethylphenyl)-N-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The InChIKey is QMIFQFDMODOOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO3/c1-13(2)23(18-10-14(3)6-7-15(18)4)21(24)16-11-17(22)20-19(12-16)25-8-5-9-26-20/h6-7,10-13H,5,8-9H2,1-4H3.
What are the key properties of 6-chloro-N-(2,5-dimethylphenyl)-N-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
6-chloro-N-(2,5-dimethylphenyl)-N-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide has a molecular weight of 373.88 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(2,5-dimethylphenyl)-N-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is sourced from PubChem (CID 56502370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).