N-[2-(1-chloroethyl)phenyl]-1,3-benzodioxole-5-carboxamide

C16H14ClNO3 — CID 114304788

IUPACN-[2-(1-chloroethyl)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(Cl)c1ccccc1NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H14ClNO3/c1-10(17)12-4-2-3-5-13(12)18-16(19)11-6-7-14-15(8-11)21-9-20-14/h2-8,10H,9H2,1H3,(H,18,19)
InChIKeyWZIFWMSKTVTMFX-UHFFFAOYSA-N
MW303.75 g/mol
LogP3.97
Rot. Bonds3

About N-[2-(1-chloroethyl)phenyl]-1,3-benzodioxole-5-carboxamide

N-[2-(1-chloroethyl)phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 114304788) has the molecular formula C16H14ClNO3 and a molecular weight of 303.75 g/mol. Its IUPAC name is N-[2-(1-chloroethyl)phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(1-chloroethyl)phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID114304788
Molecular FormulaC16H14ClNO3
Molecular Weight303.75 g/mol
Exact Mass303.07
IUPAC NameN-[2-(1-chloroethyl)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(Cl)c1ccccc1NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H14ClNO3/c1-10(17)12-4-2-3-5-13(12)18-16(19)11-6-7-14-15(8-11)21-9-20-14/h2-8,10H,9H2,1H3,(H,18,19)
InChIKeyWZIFWMSKTVTMFX-UHFFFAOYSA-N
XLogP3.97
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(2-propan-2-ylphenyl)-1,3-benzodioxole-5-carboxamide
CID 669575
N-[2-(1-chloroethyl)phenyl]-3-hydroxy-4-methylbenzamide
CID 114304843
N-[2-(1-chloroethyl)phenyl]-4-(dimethylamino)benzamide
CID 114304830
3-chloro-N-[2-(1-chloroethyl)phenyl]-4-fluorobenzamide
CID 82879237
N-[2-(cyclopropylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 26905962
N-[(1S)-1-(2-bromophenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 9220088
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-1,3-benzodioxole-5-carboxamide
CID 46636704
N-(2-propoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 26897998
N-[2-(propylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 6457856
2-[[2-[2-(1,3-benzodioxole-5-carbonylamino)phenyl]acetyl]amino]-4-methylpentanoic acid
CID 23827284
N-[3-(2-methylpropanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 969062
N-(2-oxo-1H-pyridin-3-yl)-1,3-benzodioxole-5-carboxamide
CID 110744331

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-chloroethyl)phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-(1-chloroethyl)phenyl]-1,3-benzodioxole-5-carboxamide (CID 114304788) is N-[2-(1-chloroethyl)phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-(1-chloroethyl)phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-(1-chloroethyl)phenyl]-1,3-benzodioxole-5-carboxamide is CC(Cl)c1ccccc1NC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(1-chloroethyl)phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is WZIFWMSKTVTMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3/c1-10(17)12-4-2-3-5-13(12)18-16(19)11-6-7-14-15(8-11)21-9-20-14/h2-8,10H,9H2,1H3,(H,18,19).
What are the key properties of N-[2-(1-chloroethyl)phenyl]-1,3-benzodioxole-5-carboxamide?
N-[2-(1-chloroethyl)phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 303.75 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-chloroethyl)phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 114304788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).