2-(dimethylamino)-N-(3-isocyanato-2-methylphenyl)acetamide

C12H15N3O2 — CID 169353501

IUPAC2-(dimethylamino)-N-(3-isocyanato-2-methylphenyl)acetamide
SMILESCc1c(N=C=O)cccc1NC(=O)CN(C)C
InChIInChI=1S/C12H15N3O2/c1-9-10(13-8-16)5-4-6-11(9)14-12(17)7-15(2)3/h4-6H,7H2,1-3H3,(H,14,17)
InChIKeyFBSLXUAAIOEIMO-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.46
Rot. Bonds4

About 2-(dimethylamino)-N-(3-isocyanato-2-methylphenyl)acetamide

2-(dimethylamino)-N-(3-isocyanato-2-methylphenyl)acetamide (PubChem CID 169353501) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-(dimethylamino)-N-(3-isocyanato-2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-(3-isocyanato-2-methylphenyl)acetamide
PubChem CID169353501
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name2-(dimethylamino)-N-(3-isocyanato-2-methylphenyl)acetamide
SMILESCc1c(N=C=O)cccc1NC(=O)CN(C)C
InChIInChI=1S/C12H15N3O2/c1-9-10(13-8-16)5-4-6-11(9)14-12(17)7-15(2)3/h4-6H,7H2,1-3H3,(H,14,17)
InChIKeyFBSLXUAAIOEIMO-UHFFFAOYSA-N
XLogP1.46
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(dimethylamino)-N-(3-isocyanato-2-methylphenyl)acetamide 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

methyl N-cyano-N'-[3-[[2-(dimethylamino)acetyl]amino]-2-methylphenyl]carbamimidothioate
CID 169362064
2-cyano-N-[3-[[2-(dimethylamino)acetyl]amino]-2-methylphenyl]acetamide
CID 168521728
N-(2-isocyanatophenyl)-3-methylbutanamide
CID 169352902
3-[(3-isocyanato-2-methylphenyl)carbamoyloxy]propyl 2-methylprop-2-enoate
CID 102438467
(2-isocyanatophenyl)carbamic acid;hydrochloride
CID 88747466
N-[2-[[2-(dimethylamino)acetyl]amino]phenyl]-2-phenylacetamide
CID 131931780
N-(2-bromophenyl)-2-(dimethylamino)acetamide;hydrochloride
CID 2959503
N-[3-[[2-(dipropylamino)acetyl]amino]-2-methylphenyl]propanamide
CID 54818982
N-(4-chloro-2-methylphenyl)-2-(dimethylamino)acetamide
CID 25250427
2-(dimethylamino)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 21383101
2-(dimethylamino)-N-[2-methyl-3-[2-(5-methylfuran-2-yl)ethylcarbamoylamino]phenyl]acetamide
CID 72916440
2-[(2,6-dichlorophenyl)methyl-methylamino]-N-(2,3-dimethylphenyl)acetamide
CID 9287814

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-(3-isocyanato-2-methylphenyl)acetamide?
The IUPAC name of 2-(dimethylamino)-N-(3-isocyanato-2-methylphenyl)acetamide (CID 169353501) is 2-(dimethylamino)-N-(3-isocyanato-2-methylphenyl)acetamide.
What is the SMILES notation for 2-(dimethylamino)-N-(3-isocyanato-2-methylphenyl)acetamide?
The canonical SMILES for 2-(dimethylamino)-N-(3-isocyanato-2-methylphenyl)acetamide is Cc1c(N=C=O)cccc1NC(=O)CN(C)C.
What is the InChIKey of 2-(dimethylamino)-N-(3-isocyanato-2-methylphenyl)acetamide?
The InChIKey is FBSLXUAAIOEIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-9-10(13-8-16)5-4-6-11(9)14-12(17)7-15(2)3/h4-6H,7H2,1-3H3,(H,14,17).
What are the key properties of 2-(dimethylamino)-N-(3-isocyanato-2-methylphenyl)acetamide?
2-(dimethylamino)-N-(3-isocyanato-2-methylphenyl)acetamide has a molecular weight of 233.27 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-(3-isocyanato-2-methylphenyl)acetamide is sourced from PubChem (CID 169353501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).