N-[4-[(2-aminoacetyl)amino]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide

C17H17N3O4 — CID 39185578

IUPACN-[4-[(2-aminoacetyl)amino]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(NC(=O)CN)ccc1NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H17N3O4/c1-10-6-12(19-16(21)8-18)3-4-13(10)20-17(22)11-2-5-14-15(7-11)24-9-23-14/h2-7H,8-9,18H2,1H3,(H,19,21)(H,20,22)
InChIKeyNLCKMCILMNIRAF-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.87
Rot. Bonds4

About N-[4-[(2-aminoacetyl)amino]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide

N-[4-[(2-aminoacetyl)amino]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 39185578) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is N-[4-[(2-aminoacetyl)amino]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[(2-aminoacetyl)amino]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID39185578
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC NameN-[4-[(2-aminoacetyl)amino]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(NC(=O)CN)ccc1NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H17N3O4/c1-10-6-12(19-16(21)8-18)3-4-13(10)20-17(22)11-2-5-14-15(7-11)24-9-23-14/h2-7H,8-9,18H2,1H3,(H,19,21)(H,20,22)
InChIKeyNLCKMCILMNIRAF-UHFFFAOYSA-N
XLogP1.87
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[4-[(2-aminoacetyl)amino]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[(2-aminoacetyl)amino]-2-methylphenyl]-3,4-dimethylbenzamide
CID 39185496
2-amino-N-(1,3-benzodioxol-5-yl)acetamide
CID 22690417
1-N-(1,3-benzodioxol-5-yl)-3-N-(2,4-dimethylphenyl)benzene-1,3-dicarboxamide
CID 109057160
N-(2-methyl-4-pyrrolidin-1-ylphenyl)-1,3-benzodioxole-5-carboxamide
CID 42157747
N-(5-carbamoyl-2-methylphenyl)-1,3-benzodioxole-5-carboxamide
CID 23992808
N-[3-(propanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 647324
N-[2-methyl-4-(piperazine-1-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 23828275
N-(5-bromo-4-fluoro-2-methylphenyl)-1,3-benzodioxole-5-carboxamide
CID 103274651
N-(1,3-benzodioxol-5-yl)-N'-[4-(diethylamino)-2-methylphenyl]propanediamide
CID 108956695
N-(4-amino-2,6-dimethylphenyl)-1,3-benzodioxole-5-carboxamide
CID 50880688
N-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 113001675
N-(1,3-benzodioxol-5-yl)-N'-(4-iodo-2-methylphenyl)oxamide
CID 108516432

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-aminoacetyl)amino]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[4-[(2-aminoacetyl)amino]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide (CID 39185578) is N-[4-[(2-aminoacetyl)amino]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[4-[(2-aminoacetyl)amino]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[4-[(2-aminoacetyl)amino]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide is Cc1cc(NC(=O)CN)ccc1NC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[4-[(2-aminoacetyl)amino]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is NLCKMCILMNIRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-10-6-12(19-16(21)8-18)3-4-13(10)20-17(22)11-2-5-14-15(7-11)24-9-23-14/h2-7H,8-9,18H2,1H3,(H,19,21)(H,20,22).
What are the key properties of N-[4-[(2-aminoacetyl)amino]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide?
N-[4-[(2-aminoacetyl)amino]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 327.34 g/mol, XLogP of 1.87, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-aminoacetyl)amino]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 39185578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).