N-[2-[3-(1,3-benzodioxol-5-yl)propanoylamino]phenyl]-4-chlorobenzamide

C23H19ClN2O4 — CID 31967410

IUPACN-[2-[3-(1,3-benzodioxol-5-yl)propanoylamino]phenyl]-4-chlorobenzamide
SMILESO=C(CCc1ccc2c(c1)OCO2)Nc1ccccc1NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H19ClN2O4/c24-17-9-7-16(8-10-17)23(28)26-19-4-2-1-3-18(19)25-22(27)12-6-15-5-11-20-21(13-15)30-14-29-20/h1-5,7-11,13H,6,12,14H2,(H,25,27)(H,26,28)
InChIKeyABGJAPZROCJPRE-UHFFFAOYSA-N
MW422.87 g/mol
LogP4.89
Rot. Bonds6

About N-[2-[3-(1,3-benzodioxol-5-yl)propanoylamino]phenyl]-4-chlorobenzamide

N-[2-[3-(1,3-benzodioxol-5-yl)propanoylamino]phenyl]-4-chlorobenzamide (PubChem CID 31967410) has the molecular formula C23H19ClN2O4 and a molecular weight of 422.87 g/mol. Its IUPAC name is N-[2-[3-(1,3-benzodioxol-5-yl)propanoylamino]phenyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[2-[3-(1,3-benzodioxol-5-yl)propanoylamino]phenyl]-4-chlorobenzamide
PubChem CID31967410
Molecular FormulaC23H19ClN2O4
Molecular Weight422.87 g/mol
Exact Mass422.10
IUPAC NameN-[2-[3-(1,3-benzodioxol-5-yl)propanoylamino]phenyl]-4-chlorobenzamide
SMILESO=C(CCc1ccc2c(c1)OCO2)Nc1ccccc1NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H19ClN2O4/c24-17-9-7-16(8-10-17)23(28)26-19-4-2-1-3-18(19)25-22(27)12-6-15-5-11-20-21(13-15)30-14-29-20/h1-5,7-11,13H,6,12,14H2,(H,25,27)(H,26,28)
InChIKeyABGJAPZROCJPRE-UHFFFAOYSA-N
XLogP4.89
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 16574669
2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-N-(2-phenylethyl)benzamide
CID 16574742
N-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-chlorobenzamide
CID 18159580
3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-piperidin-1-ylphenyl)propanamide
CID 16574876
N-[5-chloro-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoylamino]phenyl]furan-2-carboxamide
CID 86944385
2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-N-(3-methylphenyl)benzamide
CID 24555317
N-(5-chloro-2-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 17492812
3-(1,3-benzodioxol-5-yl)-N-(4-chloro-2,5-dimethoxyphenyl)propanamide
CID 17423969
N-[3-chloro-2-(dimethylamino)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 112825989
3-(1,3-benzodioxol-5-yl)-N-[2-(4-ethylpiperazin-1-yl)phenyl]propanamide
CID 18121767
2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 51278293
3-(1,3-benzodioxol-5-yl)-N-(2,4-dibromophenyl)propanamide
CID 16574686

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(1,3-benzodioxol-5-yl)propanoylamino]phenyl]-4-chlorobenzamide?
The IUPAC name of N-[2-[3-(1,3-benzodioxol-5-yl)propanoylamino]phenyl]-4-chlorobenzamide (CID 31967410) is N-[2-[3-(1,3-benzodioxol-5-yl)propanoylamino]phenyl]-4-chlorobenzamide.
What is the SMILES notation for N-[2-[3-(1,3-benzodioxol-5-yl)propanoylamino]phenyl]-4-chlorobenzamide?
The canonical SMILES for N-[2-[3-(1,3-benzodioxol-5-yl)propanoylamino]phenyl]-4-chlorobenzamide is O=C(CCc1ccc2c(c1)OCO2)Nc1ccccc1NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[2-[3-(1,3-benzodioxol-5-yl)propanoylamino]phenyl]-4-chlorobenzamide?
The InChIKey is ABGJAPZROCJPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O4/c24-17-9-7-16(8-10-17)23(28)26-19-4-2-1-3-18(19)25-22(27)12-6-15-5-11-20-21(13-15)30-14-29-20/h1-5,7-11,13H,6,12,14H2,(H,25,27)(H,26,28).
What are the key properties of N-[2-[3-(1,3-benzodioxol-5-yl)propanoylamino]phenyl]-4-chlorobenzamide?
N-[2-[3-(1,3-benzodioxol-5-yl)propanoylamino]phenyl]-4-chlorobenzamide has a molecular weight of 422.87 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(1,3-benzodioxol-5-yl)propanoylamino]phenyl]-4-chlorobenzamide is sourced from PubChem (CID 31967410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).