6-chloro-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

C20H21ClN2O7 — CID 26977321

IUPAC6-chloro-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESCOc1cc(CCNC(=O)c2cc(Cl)c3c(c2)OCCCO3)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H21ClN2O7/c1-27-16-9-12(15(23(25)26)11-17(16)28-2)4-5-22-20(24)13-8-14(21)19-18(10-13)29-6-3-7-30-19/h8-11H,3-7H2,1-2H3,(H,22,24)
InChIKeyFMHZLHKRFSVALP-UHFFFAOYSA-N
MW436.85 g/mol
LogP3.40
Rot. Bonds7

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

6-chloro-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (PubChem CID 26977321) has the molecular formula C20H21ClN2O7 and a molecular weight of 436.85 g/mol. Its IUPAC name is 6-chloro-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
PubChem CID26977321
Molecular FormulaC20H21ClN2O7
Molecular Weight436.85 g/mol
Exact Mass436.10
IUPAC Name6-chloro-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESCOc1cc(CCNC(=O)c2cc(Cl)c3c(c2)OCCCO3)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H21ClN2O7/c1-27-16-9-12(15(23(25)26)11-17(16)28-2)4-5-22-20(24)13-8-14(21)19-18(10-13)29-6-3-7-30-19/h8-11H,3-7H2,1-2H3,(H,22,24)
InChIKeyFMHZLHKRFSVALP-UHFFFAOYSA-N
XLogP3.40
TPSA109.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.85
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-chloro-N-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 29198594
6-chloro-N-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 29206385
6-chloro-N-[2-(4-methoxyphenoxy)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 55416510
2,4-dichloro-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]benzamide
CID 46483761
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]oxolane-2-carboxamide
CID 24643621
N-(2-benzamidoethyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 38230683
2-(2-chlorophenyl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]acetamide
CID 24517004
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-4-(methoxymethyl)benzamide
CID 46421443
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2-nitrophenyl)acetamide
CID 31557122
6-chloro-N-[[2-(methoxymethyl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 32603914
6-chloro-N-[2-(3-fluorophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 31738386
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methyl-4-nitrobenzamide
CID 9048851

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The IUPAC name of 6-chloro-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (CID 26977321) is 6-chloro-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.
What is the SMILES notation for 6-chloro-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The canonical SMILES for 6-chloro-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is COc1cc(CCNC(=O)c2cc(Cl)c3c(c2)OCCCO3)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 6-chloro-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The InChIKey is FMHZLHKRFSVALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O7/c1-27-16-9-12(15(23(25)26)11-17(16)28-2)4-5-22-20(24)13-8-14(21)19-18(10-13)29-6-3-7-30-19/h8-11H,3-7H2,1-2H3,(H,22,24).
What are the key properties of 6-chloro-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
6-chloro-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide has a molecular weight of 436.85 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is sourced from PubChem (CID 26977321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).