2-chloro-N-(3-methylphenyl)acetamide;N-(3-methylphenyl)benzamide;N-(3-methylphenyl)-1,3-benzodioxole-5-carboxamide;N-(3-methylphenyl)furan-2-carboxamide

C50H47ClN4O7 — CID 157110494

IUPAC2-chloro-N-(3-methylphenyl)acetamide;N-(3-methylphenyl)benzamide;N-(3-methylphenyl)-1,3-benzodioxole-5-carboxamide;N-(3-methylphenyl)furan-2-carboxamide
SMILESCc1cccc(NC(=O)CCl)c1.Cc1cccc(NC(=O)c2ccc3c(c2)OCO3)c1.Cc1cccc(NC(=O)c2ccccc2)c1.Cc1cccc(NC(=O)c2ccco2)c1
InChIInChI=1S/C15H13NO3.C14H13NO.C12H11NO2.C9H10ClNO/c1-10-3-2-4-12(7-10)16-15(17)11-5-6-13-14(8-11)19-9-18-13;1-11-6-5-9-13(10-11)15-14(16)12-7-3-2-4-8-12;1-9-4-2-5-10(8-9)13-12(14)11-6-3-7-15-11;1-7-3-2-4-8(5-7)11-9(12)6-10/h2-8H,9H2,1H3,(H,16,17);2-10H,1H3,(H,15,16);2-8H,1H3,(H,13,14);2-5H,6H2,1H3,(H,11,12)
InChIKeyAGUGQUJVKNTVRI-UHFFFAOYSA-N
MW851.40 g/mol
LogP11.24
Rot. Bonds8

About 2-chloro-N-(3-methylphenyl)acetamide;N-(3-methylphenyl)benzamide;N-(3-methylphenyl)-1,3-benzodioxole-5-carboxamide;N-(3-methylphenyl)furan-2-carboxamide

2-chloro-N-(3-methylphenyl)acetamide;N-(3-methylphenyl)benzamide;N-(3-methylphenyl)-1,3-benzodioxole-5-carboxamide;N-(3-methylphenyl)furan-2-carboxamide (PubChem CID 157110494) has the molecular formula C50H47ClN4O7 and a molecular weight of 851.40 g/mol. Its IUPAC name is 2-chloro-N-(3-methylphenyl)acetamide;N-(3-methylphenyl)benzamide;N-(3-methylphenyl)-1,3-benzodioxole-5-carboxamide;N-(3-methylphenyl)furan-2-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(3-methylphenyl)acetamide;N-(3-methylphenyl)benzamide;N-(3-methylphenyl)-1,3-benzodioxole-5-carboxamide;N-(3-methylphenyl)furan-2-carboxamide
PubChem CID157110494
Molecular FormulaC50H47ClN4O7
Molecular Weight851.40 g/mol
Exact Mass850.31
IUPAC Name2-chloro-N-(3-methylphenyl)acetamide;N-(3-methylphenyl)benzamide;N-(3-methylphenyl)-1,3-benzodioxole-5-carboxamide;N-(3-methylphenyl)furan-2-carboxamide
SMILESCc1cccc(NC(=O)CCl)c1.Cc1cccc(NC(=O)c2ccc3c(c2)OCO3)c1.Cc1cccc(NC(=O)c2ccccc2)c1.Cc1cccc(NC(=O)c2ccco2)c1
InChIInChI=1S/C15H13NO3.C14H13NO.C12H11NO2.C9H10ClNO/c1-10-3-2-4-12(7-10)16-15(17)11-5-6-13-14(8-11)19-9-18-13;1-11-6-5-9-13(10-11)15-14(16)12-7-3-2-4-8-12;1-9-4-2-5-10(8-9)13-12(14)11-6-3-7-15-11;1-7-3-2-4-8(5-7)11-9(12)6-10/h2-8H,9H2,1H3,(H,16,17);2-10H,1H3,(H,15,16);2-8H,1H3,(H,13,14);2-5H,6H2,1H3,(H,11,12)
InChIKeyAGUGQUJVKNTVRI-UHFFFAOYSA-N
XLogP11.24
TPSA148.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.40
LogP ≤ 511.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]phenyl]furan-2-carboxamide
CID 9273872
N-[4-[(3-methylbenzoyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 1092870
N-[3-(propanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 647324
2-(1,3-benzodioxol-5-yl)-N-(3-methylphenyl)acetamide
CID 40805167
N-[4-(furan-2-carbonylamino)-3-methoxyphenyl]-1,3-benzodioxole-5-carboxamide
CID 1090058
N-[3-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]phenyl]furan-2-carboxamide
CID 55822667
N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]furan-2-carboxamide
CID 9191529
N-[3-[(2-benzamidophenyl)carbamoyl]phenyl]furan-2-carboxamide
CID 55934006
[2-(3-methylanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883533
N-[4-[(furan-2-carbonylamino)carbamoyl]phenyl]-3-methylbenzamide
CID 3347367
[2-[[[3-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 126231540
3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(3-methylphenyl)benzene-1,3-dicarboxamide
CID 109056943

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-methylphenyl)acetamide;N-(3-methylphenyl)benzamide;N-(3-methylphenyl)-1,3-benzodioxole-5-carboxamide;N-(3-methylphenyl)furan-2-carboxamide?
The IUPAC name of 2-chloro-N-(3-methylphenyl)acetamide;N-(3-methylphenyl)benzamide;N-(3-methylphenyl)-1,3-benzodioxole-5-carboxamide;N-(3-methylphenyl)furan-2-carboxamide (CID 157110494) is 2-chloro-N-(3-methylphenyl)acetamide;N-(3-methylphenyl)benzamide;N-(3-methylphenyl)-1,3-benzodioxole-5-carboxamide;N-(3-methylphenyl)furan-2-carboxamide.
What is the SMILES notation for 2-chloro-N-(3-methylphenyl)acetamide;N-(3-methylphenyl)benzamide;N-(3-methylphenyl)-1,3-benzodioxole-5-carboxamide;N-(3-methylphenyl)furan-2-carboxamide?
The canonical SMILES for 2-chloro-N-(3-methylphenyl)acetamide;N-(3-methylphenyl)benzamide;N-(3-methylphenyl)-1,3-benzodioxole-5-carboxamide;N-(3-methylphenyl)furan-2-carboxamide is Cc1cccc(NC(=O)CCl)c1.Cc1cccc(NC(=O)c2ccc3c(c2)OCO3)c1.Cc1cccc(NC(=O)c2ccccc2)c1.Cc1cccc(NC(=O)c2ccco2)c1.
What is the InChIKey of 2-chloro-N-(3-methylphenyl)acetamide;N-(3-methylphenyl)benzamide;N-(3-methylphenyl)-1,3-benzodioxole-5-carboxamide;N-(3-methylphenyl)furan-2-carboxamide?
The InChIKey is AGUGQUJVKNTVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3.C14H13NO.C12H11NO2.C9H10ClNO/c1-10-3-2-4-12(7-10)16-15(17)11-5-6-13-14(8-11)19-9-18-13;1-11-6-5-9-13(10-11)15-14(16)12-7-3-2-4-8-12;1-9-4-2-5-10(8-9)13-12(14)11-6-3-7-15-11;1-7-3-2-4-8(5-7)11-9(12)6-10/h2-8H,9H2,1H3,(H,16,17);2-10H,1H3,(H,15,16);2-8H,1H3,(H,13,14);2-5H,6H2,1H3,(H,11,12).
What are the key properties of 2-chloro-N-(3-methylphenyl)acetamide;N-(3-methylphenyl)benzamide;N-(3-methylphenyl)-1,3-benzodioxole-5-carboxamide;N-(3-methylphenyl)furan-2-carboxamide?
2-chloro-N-(3-methylphenyl)acetamide;N-(3-methylphenyl)benzamide;N-(3-methylphenyl)-1,3-benzodioxole-5-carboxamide;N-(3-methylphenyl)furan-2-carboxamide has a molecular weight of 851.40 g/mol, XLogP of 11.24, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-methylphenyl)acetamide;N-(3-methylphenyl)benzamide;N-(3-methylphenyl)-1,3-benzodioxole-5-carboxamide;N-(3-methylphenyl)furan-2-carboxamide is sourced from PubChem (CID 157110494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).