N-(4-chloro-2,5-dimethoxyphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

C18H18ClNO5 — CID 17427560

IUPACN-(4-chloro-2,5-dimethoxyphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESCOc1cc(NC(=O)c2ccc3c(c2)OCCCO3)c(OC)cc1Cl
InChIInChI=1S/C18H18ClNO5/c1-22-15-10-13(16(23-2)9-12(15)19)20-18(21)11-4-5-14-17(8-11)25-7-3-6-24-14/h4-5,8-10H,3,6-7H2,1-2H3,(H,20,21)
InChIKeyAMYOJEFRDLYPEJ-UHFFFAOYSA-N
MW363.80 g/mol
LogP3.77
Rot. Bonds4

About N-(4-chloro-2,5-dimethoxyphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

N-(4-chloro-2,5-dimethoxyphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (PubChem CID 17427560) has the molecular formula C18H18ClNO5 and a molecular weight of 363.80 g/mol. Its IUPAC name is N-(4-chloro-2,5-dimethoxyphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2,5-dimethoxyphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
PubChem CID17427560
Molecular FormulaC18H18ClNO5
Molecular Weight363.80 g/mol
Exact Mass363.09
IUPAC NameN-(4-chloro-2,5-dimethoxyphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESCOc1cc(NC(=O)c2ccc3c(c2)OCCCO3)c(OC)cc1Cl
InChIInChI=1S/C18H18ClNO5/c1-22-15-10-13(16(23-2)9-12(15)19)20-18(21)11-4-5-14-17(8-11)25-7-3-6-24-14/h4-5,8-10H,3,6-7H2,1-2H3,(H,20,21)
InChIKeyAMYOJEFRDLYPEJ-UHFFFAOYSA-N
XLogP3.77
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chloro-2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 110693481
N-(3-chloro-4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7934883
N-(5-chloro-2-methoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 775353
4-(1,3-benzodioxole-5-carbonylamino)-5-chloro-2-methoxybenzoic acid
CID 45430005
N-(4-chloro-2,5-dimethoxyphenyl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108793314
N-(4-chloro-2,5-dimethoxyphenyl)-1,3-benzoxazole-6-carboxamide
CID 110765168
N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3161344
methyl 3-[(4-chloro-2,5-dimethoxyphenyl)carbamoyl]benzoate
CID 46485057
N-(4-chloro-2,5-dimethoxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide
CID 109042359
N-(4-chloro-2,5-dimethoxyphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide
CID 110344498
N-(2-propan-2-yloxyphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 38999351
N-(4-chloro-2,5-dimethoxyphenyl)-3-fluorobenzamide
CID 4060765

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (CID 17427560) is N-(4-chloro-2,5-dimethoxyphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.
What is the SMILES notation for N-(4-chloro-2,5-dimethoxyphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The canonical SMILES for N-(4-chloro-2,5-dimethoxyphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is COc1cc(NC(=O)c2ccc3c(c2)OCCCO3)c(OC)cc1Cl.
What is the InChIKey of N-(4-chloro-2,5-dimethoxyphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The InChIKey is AMYOJEFRDLYPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO5/c1-22-15-10-13(16(23-2)9-12(15)19)20-18(21)11-4-5-14-17(8-11)25-7-3-6-24-14/h4-5,8-10H,3,6-7H2,1-2H3,(H,20,21).
What are the key properties of N-(4-chloro-2,5-dimethoxyphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
N-(4-chloro-2,5-dimethoxyphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide has a molecular weight of 363.80 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,5-dimethoxyphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is sourced from PubChem (CID 17427560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).