N-[3-(dimethylamino)propyl]-2-isocyanatobenzamide

C13H17N3O2 — CID 169353387

IUPACN-[3-(dimethylamino)propyl]-2-isocyanatobenzamide
SMILESCN(C)CCCNC(=O)c1ccccc1N=C=O
InChIInChI=1S/C13H17N3O2/c1-16(2)9-5-8-14-13(18)11-6-3-4-7-12(11)15-10-17/h3-4,6-7H,5,8-9H2,1-2H3,(H,14,18)
InChIKeyGJWQPQCIRSZYGH-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.34
Rot. Bonds6

About N-[3-(dimethylamino)propyl]-2-isocyanatobenzamide

N-[3-(dimethylamino)propyl]-2-isocyanatobenzamide (PubChem CID 169353387) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-2-isocyanatobenzamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-2-isocyanatobenzamide
PubChem CID169353387
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC NameN-[3-(dimethylamino)propyl]-2-isocyanatobenzamide
SMILESCN(C)CCCNC(=O)c1ccccc1N=C=O
InChIInChI=1S/C13H17N3O2/c1-16(2)9-5-8-14-13(18)11-6-3-4-7-12(11)15-10-17/h3-4,6-7H,5,8-9H2,1-2H3,(H,14,18)
InChIKeyGJWQPQCIRSZYGH-UHFFFAOYSA-N
XLogP1.34
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-benzoyl-N-[3-(dimethylamino)propyl]benzamide
CID 78793921
N-[3-(dimethylamino)propyl]-2-propylsulfonylbenzamide
CID 17224742
2-[(2-cyanoacetyl)amino]-N-[3-(dimethylamino)propyl]benzamide
CID 168521609
N-[3-(dimethylamino)propyl]-2-oxo-1,3-dihydrobenzimidazole-4-carboxamide
CID 110701163
2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]benzoic acid
CID 113431488
1-acetyl-N-[3-(dimethylamino)propyl]indole-3-carboxamide
CID 113207837
2-chloro-N-[3-(dimethylamino)propyl]-3-nitrobenzamide
CID 19779109
N-[3-(dimethylamino)propyl]-2-hydrazinylpyridine-3-carboxamide
CID 60920879
N-[3-(dimethylamino)propyl]-2,4,5-trimethylbenzamide
CID 95970652
8-[2-[3-(dimethylamino)propylcarbamoyl]phenyl]sulfanyl-N-methylnaphthalene-1-carboxamide
CID 70126088
N-[3-(dimethylamino)propyl]-2-[(4-phenylbenzoyl)amino]benzamide;hydrochloride
CID 52995391
N-[3-(dimethylamino)propyl]-1,2,3,4-tetrahydroquinoline-5-carboxamide
CID 55127025

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-2-isocyanatobenzamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-2-isocyanatobenzamide (CID 169353387) is N-[3-(dimethylamino)propyl]-2-isocyanatobenzamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-2-isocyanatobenzamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-2-isocyanatobenzamide is CN(C)CCCNC(=O)c1ccccc1N=C=O.
What is the InChIKey of N-[3-(dimethylamino)propyl]-2-isocyanatobenzamide?
The InChIKey is GJWQPQCIRSZYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-16(2)9-5-8-14-13(18)11-6-3-4-7-12(11)15-10-17/h3-4,6-7H,5,8-9H2,1-2H3,(H,14,18).
What are the key properties of N-[3-(dimethylamino)propyl]-2-isocyanatobenzamide?
N-[3-(dimethylamino)propyl]-2-isocyanatobenzamide has a molecular weight of 247.30 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-2-isocyanatobenzamide is sourced from PubChem (CID 169353387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).