N-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-methylimidazole-4-carboxamide

C15H16N4O — CID 103511818

IUPACN-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-methylimidazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2cncn2C)c(C#CCN)c1
InChIInChI=1S/C15H16N4O/c1-11-5-6-13(12(8-11)4-3-7-16)18-15(20)14-9-17-10-19(14)2/h5-6,8-10H,7,16H2,1-2H3,(H,18,20)
InChIKeyXNQWXZZCKLEEJZ-UHFFFAOYSA-N
MW268.32 g/mol
LogP1.29
Rot. Bonds2

About N-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-methylimidazole-4-carboxamide

N-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-methylimidazole-4-carboxamide (PubChem CID 103511818) has the molecular formula C15H16N4O and a molecular weight of 268.32 g/mol. Its IUPAC name is N-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-methylimidazole-4-carboxamide
PubChem CID103511818
Molecular FormulaC15H16N4O
Molecular Weight268.32 g/mol
Exact Mass268.13
IUPAC NameN-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-methylimidazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2cncn2C)c(C#CCN)c1
InChIInChI=1S/C15H16N4O/c1-11-5-6-13(12(8-11)4-3-7-16)18-15(20)14-9-17-10-19(14)2/h5-6,8-10H,7,16H2,1-2H3,(H,18,20)
InChIKeyXNQWXZZCKLEEJZ-UHFFFAOYSA-N
XLogP1.29
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-3-methylimidazole-4-carboxamide
CID 103511844
N-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]pyridazine-4-carboxamide
CID 104671857
N-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-chlorobenzamide
CID 60812705
N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methylimidazole-4-carboxamide
CID 103511804
N-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-3-methylimidazole-4-carboxamide
CID 103511822
N-(4-bromo-2-methylphenyl)-3-methylimidazole-4-carboxamide
CID 110863038
N-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]-2,2-dimethylbutanamide
CID 62677312
N-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]-2-pyridin-2-ylacetamide
CID 60803080
2-(3-aminoprop-1-ynyl)-5-methyl-N-(4-methyl-3-pyridinyl)benzamide
CID 81112518
N-[2-cyano-4-(trifluoromethyl)phenyl]-3-methylimidazole-4-carboxamide
CID 103510962
N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]pyrimidine-5-carboxamide
CID 102922406
N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-5-fluoropyridine-3-carboxamide
CID 104786328

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-methylimidazole-4-carboxamide?
The IUPAC name of N-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-methylimidazole-4-carboxamide (CID 103511818) is N-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-methylimidazole-4-carboxamide.
What is the SMILES notation for N-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-methylimidazole-4-carboxamide?
The canonical SMILES for N-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-methylimidazole-4-carboxamide is Cc1ccc(NC(=O)c2cncn2C)c(C#CCN)c1.
What is the InChIKey of N-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-methylimidazole-4-carboxamide?
The InChIKey is XNQWXZZCKLEEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O/c1-11-5-6-13(12(8-11)4-3-7-16)18-15(20)14-9-17-10-19(14)2/h5-6,8-10H,7,16H2,1-2H3,(H,18,20).
What are the key properties of N-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-methylimidazole-4-carboxamide?
N-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-methylimidazole-4-carboxamide has a molecular weight of 268.32 g/mol, XLogP of 1.29, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-methylimidazole-4-carboxamide is sourced from PubChem (CID 103511818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).