2-chloro-N-[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-oxoethyl]benzamide

C19H18Cl2N2O4 — CID 9405474

IUPAC2-chloro-N-[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-oxoethyl]benzamide
SMILESO=C(CNC(=O)c1ccccc1Cl)NCc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C19H18Cl2N2O4/c20-14-5-2-1-4-13(14)19(25)23-11-17(24)22-10-12-8-15(21)18-16(9-12)26-6-3-7-27-18/h1-2,4-5,8-9H,3,6-7,10-11H2,(H,22,24)(H,23,25)
InChIKeyYXEFMPJCBCAOPN-UHFFFAOYSA-N
MW409.27 g/mol
LogP3.20
Rot. Bonds5

About 2-chloro-N-[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-oxoethyl]benzamide

2-chloro-N-[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-oxoethyl]benzamide (PubChem CID 9405474) has the molecular formula C19H18Cl2N2O4 and a molecular weight of 409.27 g/mol. Its IUPAC name is 2-chloro-N-[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-oxoethyl]benzamide
PubChem CID9405474
Molecular FormulaC19H18Cl2N2O4
Molecular Weight409.27 g/mol
Exact Mass408.06
IUPAC Name2-chloro-N-[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-oxoethyl]benzamide
SMILESO=C(CNC(=O)c1ccccc1Cl)NCc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C19H18Cl2N2O4/c20-14-5-2-1-4-13(14)19(25)23-11-17(24)22-10-12-8-15(21)18-16(9-12)26-6-3-7-27-18/h1-2,4-5,8-9H,3,6-7,10-11H2,(H,22,24)(H,23,25)
InChIKeyYXEFMPJCBCAOPN-UHFFFAOYSA-N
XLogP3.20
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.27
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-chloro-N-[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-oxoethyl]benzamide with MolForge

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Related Compounds

N-[2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-oxoethyl]-2-iodobenzamide
CID 112821362
N-[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-oxoethyl]-4-phenylbenzamide
CID 36937486
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1H-indole-3-carboxamide
CID 9399062
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2-nitrophenyl)acetamide
CID 31557122
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3-chlorophenyl)methyl]acetamide
CID 24524666
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2-oxopyrrolidin-1-yl)benzamide
CID 9405788
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2-methoxyphenoxy)acetamide
CID 9048898
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2-methylphenyl)sulfanylacetamide
CID 40722996
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 31949082
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]quinoline-4-carboxamide
CID 112821366
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methylbenzamide
CID 9048872
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-methoxypentanamide
CID 60603260

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-oxoethyl]benzamide?
The IUPAC name of 2-chloro-N-[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-oxoethyl]benzamide (CID 9405474) is 2-chloro-N-[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-oxoethyl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-oxoethyl]benzamide?
The canonical SMILES for 2-chloro-N-[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-oxoethyl]benzamide is O=C(CNC(=O)c1ccccc1Cl)NCc1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of 2-chloro-N-[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-oxoethyl]benzamide?
The InChIKey is YXEFMPJCBCAOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N2O4/c20-14-5-2-1-4-13(14)19(25)23-11-17(24)22-10-12-8-15(21)18-16(9-12)26-6-3-7-27-18/h1-2,4-5,8-9H,3,6-7,10-11H2,(H,22,24)(H,23,25).
What are the key properties of 2-chloro-N-[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-oxoethyl]benzamide?
2-chloro-N-[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-oxoethyl]benzamide has a molecular weight of 409.27 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-oxoethyl]benzamide is sourced from PubChem (CID 9405474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).