N-[(3-iodo-4-methylphenyl)carbamoyl]-1,3-benzodioxole-5-carboxamide

C16H13IN2O4 — CID 10273895

IUPACN-[(3-iodo-4-methylphenyl)carbamoyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc(NC(=O)NC(=O)c2ccc3c(c2)OCO3)cc1I
InChIInChI=1S/C16H13IN2O4/c1-9-2-4-11(7-12(9)17)18-16(21)19-15(20)10-3-5-13-14(6-10)23-8-22-13/h2-7H,8H2,1H3,(H2,18,19,20,21)
InChIKeyHSLHFPOTRVAHBA-UHFFFAOYSA-N
MW424.19 g/mol
LogP3.29
Rot. Bonds2

About N-[(3-iodo-4-methylphenyl)carbamoyl]-1,3-benzodioxole-5-carboxamide

N-[(3-iodo-4-methylphenyl)carbamoyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 10273895) has the molecular formula C16H13IN2O4 and a molecular weight of 424.19 g/mol. Its IUPAC name is N-[(3-iodo-4-methylphenyl)carbamoyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(3-iodo-4-methylphenyl)carbamoyl]-1,3-benzodioxole-5-carboxamide
PubChem CID10273895
Molecular FormulaC16H13IN2O4
Molecular Weight424.19 g/mol
Exact Mass423.99
IUPAC NameN-[(3-iodo-4-methylphenyl)carbamoyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc(NC(=O)NC(=O)c2ccc3c(c2)OCO3)cc1I
InChIInChI=1S/C16H13IN2O4/c1-9-2-4-11(7-12(9)17)18-16(21)19-15(20)10-3-5-13-14(6-10)23-8-22-13/h2-7H,8H2,1H3,(H2,18,19,20,21)
InChIKeyHSLHFPOTRVAHBA-UHFFFAOYSA-N
XLogP3.29
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.19
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,4-dichlorophenyl)carbamoyl]-1,3-benzodioxole-5-carboxamide
CID 10291634
N-(1,3-benzodioxol-5-ylcarbamoyl)benzamide
CID 35142870
N-[(5-iodo-2-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 10296857
1-(1,3-benzodioxole-5-carbonylamino)-3-(3,4-dimethylphenyl)thiourea
CID 7941624
N-(5-carbamoyl-2-methylphenyl)-1,3-benzodioxole-5-carboxamide
CID 23992808
N-[4-[(2-aminoacetyl)amino]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide
CID 39185578
N-[4-[(3-methylbenzoyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 1092870
N-(3,4-dimethoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 16619123
3-amino-N-(3-iodo-4-methylphenyl)-4-methylbenzamide
CID 43707949
N-(4-amino-2,6-dimethylphenyl)-1,3-benzodioxole-5-carboxamide
CID 50880688
N-naphthalen-2-yl-1,3-benzodioxole-5-carboxamide
CID 959403
1-(1,3-benzodioxol-5-yl)-3-(3-oxobutyl)urea
CID 108895209

Frequently Asked Questions

What is the IUPAC name of N-[(3-iodo-4-methylphenyl)carbamoyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(3-iodo-4-methylphenyl)carbamoyl]-1,3-benzodioxole-5-carboxamide (CID 10273895) is N-[(3-iodo-4-methylphenyl)carbamoyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(3-iodo-4-methylphenyl)carbamoyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(3-iodo-4-methylphenyl)carbamoyl]-1,3-benzodioxole-5-carboxamide is Cc1ccc(NC(=O)NC(=O)c2ccc3c(c2)OCO3)cc1I.
What is the InChIKey of N-[(3-iodo-4-methylphenyl)carbamoyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is HSLHFPOTRVAHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13IN2O4/c1-9-2-4-11(7-12(9)17)18-16(21)19-15(20)10-3-5-13-14(6-10)23-8-22-13/h2-7H,8H2,1H3,(H2,18,19,20,21).
What are the key properties of N-[(3-iodo-4-methylphenyl)carbamoyl]-1,3-benzodioxole-5-carboxamide?
N-[(3-iodo-4-methylphenyl)carbamoyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 424.19 g/mol, XLogP of 3.29, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-iodo-4-methylphenyl)carbamoyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 10273895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).