N-[2-(4-chlorophenyl)ethyl]-1,3-benzodioxole-5-carboxamide

C16H14ClNO3 — CID 1245613

IUPACN-[2-(4-chlorophenyl)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H14ClNO3/c17-13-4-1-11(2-5-13)7-8-18-16(19)12-3-6-14-15(9-12)21-10-20-14/h1-6,9H,7-8,10H2,(H,18,19)
InChIKeyGMSJEGFSDPDBKP-UHFFFAOYSA-N
MW303.75 g/mol
LogP3.04
Rot. Bonds4

About N-[2-(4-chlorophenyl)ethyl]-1,3-benzodioxole-5-carboxamide

N-[2-(4-chlorophenyl)ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 1245613) has the molecular formula C16H14ClNO3 and a molecular weight of 303.75 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID1245613
Molecular FormulaC16H14ClNO3
Molecular Weight303.75 g/mol
Exact Mass303.07
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H14ClNO3/c17-13-4-1-11(2-5-13)7-8-18-16(19)12-3-6-14-15(9-12)21-10-20-14/h1-6,9H,7-8,10H2,(H,18,19)
InChIKeyGMSJEGFSDPDBKP-UHFFFAOYSA-N
XLogP3.04
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-Benzodioxol-5-yl-1-piperidinylmethanone
CID 1370
N-(1,3-benzodioxol-5-ylmethyl)-2,6-dichlorobenzamide
CID 831629
N-(1-Propylbutyl)-1,3-benzodioxole-5-carboxamide
CID 22831877
N-(2-phenylethyl)-1,3-benzodioxole-5-carboxamide
CID 669595
N-cyclohexyl-1,3-benzodioxole-5-carboxamide
CID 669586
Benzo[1,3]dioxol-5-yl-(4-benzyl-piperidin-1-yl)-methanone
CID 669592
N-(1,3-benzodioxol-5-ylmethyl)-2-chlorobenzamide
CID 689241
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzamide
CID 670710
3,4-dimethoxy-N-(2-phenylethyl)benzamide
CID 819330
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)propanamide
CID 1529576
N-cyclohexyl-N-methyl-1,3-benzodioxole-5-carboxamide
CID 2813904
2-Chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 674895

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-1,3-benzodioxole-5-carboxamide (CID 1245613) is N-[2-(4-chlorophenyl)ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-1,3-benzodioxole-5-carboxamide is O=C(NCCc1ccc(Cl)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is GMSJEGFSDPDBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3/c17-13-4-1-11(2-5-13)7-8-18-16(19)12-3-6-14-15(9-12)21-10-20-14/h1-6,9H,7-8,10H2,(H,18,19).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-(4-chlorophenyl)ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 303.75 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 1245613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).