N-[2-(3-chlorophenyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide

C19H20ClNO3 — CID 110767505

IUPACN-[2-(3-chlorophenyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
SMILESO=C(Cc1ccc2c(c1)OCCCO2)NCCc1cccc(Cl)c1
InChIInChI=1S/C19H20ClNO3/c20-16-4-1-3-14(11-16)7-8-21-19(22)13-15-5-6-17-18(12-15)24-10-2-9-23-17/h1,3-6,11-12H,2,7-10,13H2,(H,21,22)
InChIKeyHDUNHUKJDAZGQN-UHFFFAOYSA-N
MW345.83 g/mol
LogP3.40
Rot. Bonds5

About N-[2-(3-chlorophenyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide

N-[2-(3-chlorophenyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide (PubChem CID 110767505) has the molecular formula C19H20ClNO3 and a molecular weight of 345.83 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
PubChem CID110767505
Molecular FormulaC19H20ClNO3
Molecular Weight345.83 g/mol
Exact Mass345.11
IUPAC NameN-[2-(3-chlorophenyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
SMILESO=C(Cc1ccc2c(c1)OCCCO2)NCCc1cccc(Cl)c1
InChIInChI=1S/C19H20ClNO3/c20-16-4-1-3-14(11-16)7-8-21-19(22)13-15-5-6-17-18(12-15)24-10-2-9-23-17/h1,3-6,11-12H,2,7-10,13H2,(H,21,22)
InChIKeyHDUNHUKJDAZGQN-UHFFFAOYSA-N
XLogP3.40
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(3-chlorophenyl)ethyl]acetamide
CID 18114714
3-chloro-N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]benzamide
CID 110787887
N-[2-(3-chlorophenyl)ethyl]-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 41193616
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]acetamide
CID 110633665
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(dimethylamino)ethyl]acetamide
CID 110767459
N-[(3-chlorophenyl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylpropanamide
CID 86944256
2-(1,3-benzodioxol-5-yl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]acetamide
CID 122136652
N-[2-(3,4-dihydro-2H-chromen-6-yl)ethyl]-2-phenylacetamide
CID 110790434
N-[2-(1,3-benzoxazol-6-yl)ethyl]-2-(3-chlorophenyl)acetamide
CID 110790983
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3-chlorophenyl)methyl]acetamide
CID 24524666
2-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 56923008
N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(4-fluorophenyl)propanamide
CID 110787903

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide?
The IUPAC name of N-[2-(3-chlorophenyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide (CID 110767505) is N-[2-(3-chlorophenyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide?
The canonical SMILES for N-[2-(3-chlorophenyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide is O=C(Cc1ccc2c(c1)OCCCO2)NCCc1cccc(Cl)c1.
What is the InChIKey of N-[2-(3-chlorophenyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide?
The InChIKey is HDUNHUKJDAZGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO3/c20-16-4-1-3-14(11-16)7-8-21-19(22)13-15-5-6-17-18(12-15)24-10-2-9-23-17/h1,3-6,11-12H,2,7-10,13H2,(H,21,22).
What are the key properties of N-[2-(3-chlorophenyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide?
N-[2-(3-chlorophenyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide has a molecular weight of 345.83 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide is sourced from PubChem (CID 110767505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).