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

C21H24ClNO3 — CID 86944256

IUPACN-[(3-chlorophenyl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylpropanamide
SMILESCCN(Cc1cccc(Cl)c1)C(=O)CCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H24ClNO3/c1-2-23(15-17-5-3-6-18(22)13-17)21(24)10-8-16-7-9-19-20(14-16)26-12-4-11-25-19/h3,5-7,9,13-14H,2,4,8,10-12,15H2,1H3
InChIKeyJNOOTYXJLLSAFC-UHFFFAOYSA-N
MW373.88 g/mol
LogP4.48
Rot. Bonds6

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

N-[(3-chlorophenyl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylpropanamide (PubChem CID 86944256) has the molecular formula C21H24ClNO3 and a molecular weight of 373.88 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylpropanamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylpropanamide
PubChem CID86944256
Molecular FormulaC21H24ClNO3
Molecular Weight373.88 g/mol
Exact Mass373.14
IUPAC NameN-[(3-chlorophenyl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylpropanamide
SMILESCCN(Cc1cccc(Cl)c1)C(=O)CCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H24ClNO3/c1-2-23(15-17-5-3-6-18(22)13-17)21(24)10-8-16-7-9-19-20(14-16)26-12-4-11-25-19/h3,5-7,9,13-14H,2,4,8,10-12,15H2,1H3
InChIKeyJNOOTYXJLLSAFC-UHFFFAOYSA-N
XLogP4.48
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylbenzamide
CID 8752036
N-[2-(3-chlorophenyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 110767505
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylacetamide
CID 9167348
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide
CID 133151474
2-[(3-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133256529
4-chloro-N-[3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-3-oxopropyl]benzamide
CID 18160684
N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethylpropanamide
CID 54874683
3-chloro-N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]benzamide
CID 110787887
3-(2-aminophenyl)-N-[(3-chlorophenyl)methyl]-N-ethylpropanamide;hydrochloride
CID 120609034
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentan-3-one
CID 64520541
N-[(3-chlorophenyl)methyl]-N-ethyl-3-(ethylamino)propanamide
CID 55121332
3-(1,3-benzodioxol-5-yl)-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethylpropanamide
CID 55595029

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylpropanamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylpropanamide (CID 86944256) is N-[(3-chlorophenyl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylpropanamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylpropanamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylpropanamide is CCN(Cc1cccc(Cl)c1)C(=O)CCc1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylpropanamide?
The InChIKey is JNOOTYXJLLSAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO3/c1-2-23(15-17-5-3-6-18(22)13-17)21(24)10-8-16-7-9-19-20(14-16)26-12-4-11-25-19/h3,5-7,9,13-14H,2,4,8,10-12,15H2,1H3.
What are the key properties of N-[(3-chlorophenyl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylpropanamide?
N-[(3-chlorophenyl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylpropanamide has a molecular weight of 373.88 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylpropanamide is sourced from PubChem (CID 86944256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).