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

C14H14N4O — CID 107974056

IUPACN-[3-(3-aminoprop-1-ynyl)phenyl]-1-methylimidazole-4-carboxamide
SMILESCn1cnc(C(=O)Nc2cccc(C#CCN)c2)c1
InChIInChI=1S/C14H14N4O/c1-18-9-13(16-10-18)14(19)17-12-6-2-4-11(8-12)5-3-7-15/h2,4,6,8-10H,7,15H2,1H3,(H,17,19)
InChIKeyZDGLNJOKSRWVSF-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.98
Rot. Bonds2

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

N-[3-(3-aminoprop-1-ynyl)phenyl]-1-methylimidazole-4-carboxamide (PubChem CID 107974056) has the molecular formula C14H14N4O and a molecular weight of 254.29 g/mol. Its IUPAC name is N-[3-(3-aminoprop-1-ynyl)phenyl]-1-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(3-aminoprop-1-ynyl)phenyl]-1-methylimidazole-4-carboxamide
PubChem CID107974056
Molecular FormulaC14H14N4O
Molecular Weight254.29 g/mol
Exact Mass254.12
IUPAC NameN-[3-(3-aminoprop-1-ynyl)phenyl]-1-methylimidazole-4-carboxamide
SMILESCn1cnc(C(=O)Nc2cccc(C#CCN)c2)c1
InChIInChI=1S/C14H14N4O/c1-18-9-13(16-10-18)14(19)17-12-6-2-4-11(8-12)5-3-7-15/h2,4,6,8-10H,7,15H2,1H3,(H,17,19)
InChIKeyZDGLNJOKSRWVSF-UHFFFAOYSA-N
XLogP0.98
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.98
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-(3-cyanophenyl)-1-methylimidazole-4-carboxamide
CID 113264926
N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-1-methylimidazole-4-carboxamide
CID 107974092
N-[4-(3-hydroxyprop-1-ynyl)phenyl]-1-methylimidazole-4-carboxamide
CID 107973932
N-[3-(1-aminoethyl)phenyl]-1-methylimidazole-4-carboxamide
CID 114022569
N-(3-carbamothioylphenyl)-1-methylimidazole-4-carboxamide
CID 107972144
N-[3-(1-hydroxyethyl)phenyl]-1-methylimidazole-4-carboxamide
CID 107973113
N-[3-(3-aminoprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 60803072
N-[3-(3-aminoprop-1-ynyl)phenyl]-2,3-dimethylbenzamide
CID 60803778
N-[3-(3-aminoprop-1-ynyl)phenyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 60802743
N-[3-(3-aminoprop-1-ynyl)phenyl]-2-methoxybenzamide
CID 60802580
N-[3-(3-aminoprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide
CID 60802744
3-(3-aminoprop-1-ynyl)-N-(1-methylpyrazol-4-yl)benzamide
CID 60822281

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-aminoprop-1-ynyl)phenyl]-1-methylimidazole-4-carboxamide?
The IUPAC name of N-[3-(3-aminoprop-1-ynyl)phenyl]-1-methylimidazole-4-carboxamide (CID 107974056) is N-[3-(3-aminoprop-1-ynyl)phenyl]-1-methylimidazole-4-carboxamide.
What is the SMILES notation for N-[3-(3-aminoprop-1-ynyl)phenyl]-1-methylimidazole-4-carboxamide?
The canonical SMILES for N-[3-(3-aminoprop-1-ynyl)phenyl]-1-methylimidazole-4-carboxamide is Cn1cnc(C(=O)Nc2cccc(C#CCN)c2)c1.
What is the InChIKey of N-[3-(3-aminoprop-1-ynyl)phenyl]-1-methylimidazole-4-carboxamide?
The InChIKey is ZDGLNJOKSRWVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O/c1-18-9-13(16-10-18)14(19)17-12-6-2-4-11(8-12)5-3-7-15/h2,4,6,8-10H,7,15H2,1H3,(H,17,19).
What are the key properties of N-[3-(3-aminoprop-1-ynyl)phenyl]-1-methylimidazole-4-carboxamide?
N-[3-(3-aminoprop-1-ynyl)phenyl]-1-methylimidazole-4-carboxamide has a molecular weight of 254.29 g/mol, XLogP of 0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-aminoprop-1-ynyl)phenyl]-1-methylimidazole-4-carboxamide is sourced from PubChem (CID 107974056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).