N-[4-[N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methoxy]-C-methylcarbonimidoyl]phenyl]acetamide

C20H21ClN2O4 — CID 71899919

IUPACN-[4-[N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methoxy]-C-methylcarbonimidoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(C)=NOCc2cc(Cl)c3c(c2)OCCCO3)cc1
InChIInChI=1S/C20H21ClN2O4/c1-13(16-4-6-17(7-5-16)22-14(2)24)23-27-12-15-10-18(21)20-19(11-15)25-8-3-9-26-20/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,22,24)
InChIKeyRTKRJARWCCJBEN-UHFFFAOYSA-N
MW388.85 g/mol
LogP4.40
Rot. Bonds5

About N-[4-[N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methoxy]-C-methylcarbonimidoyl]phenyl]acetamide

N-[4-[N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methoxy]-C-methylcarbonimidoyl]phenyl]acetamide (PubChem CID 71899919) has the molecular formula C20H21ClN2O4 and a molecular weight of 388.85 g/mol. Its IUPAC name is N-[4-[N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methoxy]-C-methylcarbonimidoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methoxy]-C-methylcarbonimidoyl]phenyl]acetamide
PubChem CID71899919
Molecular FormulaC20H21ClN2O4
Molecular Weight388.85 g/mol
Exact Mass388.12
IUPAC NameN-[4-[N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methoxy]-C-methylcarbonimidoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(C)=NOCc2cc(Cl)c3c(c2)OCCCO3)cc1
InChIInChI=1S/C20H21ClN2O4/c1-13(16-4-6-17(7-5-16)22-14(2)24)23-27-12-15-10-18(21)20-19(11-15)25-8-3-9-26-20/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,22,24)
InChIKeyRTKRJARWCCJBEN-UHFFFAOYSA-N
XLogP4.40
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 8655678
4-[[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]acetyl]amino]benzamide
CID 8970028
2-[4-[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]phenyl]-N,N-dimethylacetamide
CID 55798255
6-chloro-N-[4-(diethylcarbamoyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 9193042
2-O-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504982
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (3R)-3-acetamido-3-phenylpropanoate
CID 8850662
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-methylphenyl)acetamide
CID 51276762
N-(2-acetylphenyl)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide
CID 34805930
6-chloro-N-(4-methylsulfanylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 27365355
[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 27737556
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-(sulfamoylmethyl)phenyl]acetamide
CID 55550911
N-tert-butyl-4-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]benzamide
CID 55549416

Frequently Asked Questions

What is the IUPAC name of N-[4-[N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methoxy]-C-methylcarbonimidoyl]phenyl]acetamide?
The IUPAC name of N-[4-[N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methoxy]-C-methylcarbonimidoyl]phenyl]acetamide (CID 71899919) is N-[4-[N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methoxy]-C-methylcarbonimidoyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methoxy]-C-methylcarbonimidoyl]phenyl]acetamide?
The canonical SMILES for N-[4-[N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methoxy]-C-methylcarbonimidoyl]phenyl]acetamide is CC(=O)Nc1ccc(C(C)=NOCc2cc(Cl)c3c(c2)OCCCO3)cc1.
What is the InChIKey of N-[4-[N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methoxy]-C-methylcarbonimidoyl]phenyl]acetamide?
The InChIKey is RTKRJARWCCJBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4/c1-13(16-4-6-17(7-5-16)22-14(2)24)23-27-12-15-10-18(21)20-19(11-15)25-8-3-9-26-20/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,22,24).
What are the key properties of N-[4-[N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methoxy]-C-methylcarbonimidoyl]phenyl]acetamide?
N-[4-[N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methoxy]-C-methylcarbonimidoyl]phenyl]acetamide has a molecular weight of 388.85 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methoxy]-C-methylcarbonimidoyl]phenyl]acetamide is sourced from PubChem (CID 71899919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).