3-isocyanato-4-methyl-N-(2-methylpropyl)benzamide

C13H16N2O2 — CID 169352563

IUPAC3-isocyanato-4-methyl-N-(2-methylpropyl)benzamide
SMILESCc1ccc(C(=O)NCC(C)C)cc1N=C=O
InChIInChI=1S/C13H16N2O2/c1-9(2)7-14-13(17)11-5-4-10(3)12(6-11)15-8-16/h4-6,9H,7H2,1-3H3,(H,14,17)
InChIKeyLDDUXEHHBZHCCN-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.35
Rot. Bonds4

About 3-isocyanato-4-methyl-N-(2-methylpropyl)benzamide

3-isocyanato-4-methyl-N-(2-methylpropyl)benzamide (PubChem CID 169352563) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-isocyanato-4-methyl-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name3-isocyanato-4-methyl-N-(2-methylpropyl)benzamide
PubChem CID169352563
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name3-isocyanato-4-methyl-N-(2-methylpropyl)benzamide
SMILESCc1ccc(C(=O)NCC(C)C)cc1N=C=O
InChIInChI=1S/C13H16N2O2/c1-9(2)7-14-13(17)11-5-4-10(3)12(6-11)15-8-16/h4-6,9H,7H2,1-3H3,(H,14,17)
InChIKeyLDDUXEHHBZHCCN-UHFFFAOYSA-N
XLogP2.35
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

3-isocyanato-4-methyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-pentatriacontafluoroicosan-2-yl)benzamide
CID 101316133
2-methyl-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride
CID 65367998
3-methyl-N-(2-methylpropyl)benzamide
CID 835315
3-[(3-chloro-2-hydroxypropyl)amino]-4-methyl-N-(2-methylpropyl)benzamide
CID 168637118
2-hydroxy-5-[(3-isocyanato-4-methylbenzoyl)amino]benzoic acid
CID 169354673
3-hydroxy-N-(2-hydroxy-3-methylbutyl)-4-methylbenzamide
CID 110014999
N-(2-methylpropyl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 82171853
3-(furan-2-yl)-4-methyl-N-(2-methylpropyl)benzamide
CID 168525107
3-bromo-N-(2-bromo-4-methylpentyl)-4-methylbenzamide
CID 107157706
3-(1,3-dioxoisoindol-2-yl)-4-methyl-N-(2-methylpropyl)benzamide
CID 17359363
4-N-(3-chloro-4-methylphenyl)-1-N-(2-methylpropyl)benzene-1,4-dicarboxamide
CID 109043947
4-chloro-3-fluoro-N-(2-methylpropyl)benzamide
CID 103875490

Frequently Asked Questions

What is the IUPAC name of 3-isocyanato-4-methyl-N-(2-methylpropyl)benzamide?
The IUPAC name of 3-isocyanato-4-methyl-N-(2-methylpropyl)benzamide (CID 169352563) is 3-isocyanato-4-methyl-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 3-isocyanato-4-methyl-N-(2-methylpropyl)benzamide?
The canonical SMILES for 3-isocyanato-4-methyl-N-(2-methylpropyl)benzamide is Cc1ccc(C(=O)NCC(C)C)cc1N=C=O.
What is the InChIKey of 3-isocyanato-4-methyl-N-(2-methylpropyl)benzamide?
The InChIKey is LDDUXEHHBZHCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-9(2)7-14-13(17)11-5-4-10(3)12(6-11)15-8-16/h4-6,9H,7H2,1-3H3,(H,14,17).
What are the key properties of 3-isocyanato-4-methyl-N-(2-methylpropyl)benzamide?
3-isocyanato-4-methyl-N-(2-methylpropyl)benzamide has a molecular weight of 232.28 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanato-4-methyl-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 169352563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).