N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-1-methylimidazole-4-carboxamide

C14H13ClN4O — CID 107974092

IUPACN-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-1-methylimidazole-4-carboxamide
SMILESCn1cnc(C(=O)Nc2cc(C#CCN)ccc2Cl)c1
InChIInChI=1S/C14H13ClN4O/c1-19-8-13(17-9-19)14(20)18-12-7-10(3-2-6-16)4-5-11(12)15/h4-5,7-9H,6,16H2,1H3,(H,18,20)
InChIKeyQACMVNDKBLGRCU-UHFFFAOYSA-N
MW288.74 g/mol
LogP1.64
Rot. Bonds2

About N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-1-methylimidazole-4-carboxamide

N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-1-methylimidazole-4-carboxamide (PubChem CID 107974092) has the molecular formula C14H13ClN4O and a molecular weight of 288.74 g/mol. Its IUPAC name is N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-1-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-1-methylimidazole-4-carboxamide
PubChem CID107974092
Molecular FormulaC14H13ClN4O
Molecular Weight288.74 g/mol
Exact Mass288.08
IUPAC NameN-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-1-methylimidazole-4-carboxamide
SMILESCn1cnc(C(=O)Nc2cc(C#CCN)ccc2Cl)c1
InChIInChI=1S/C14H13ClN4O/c1-19-8-13(17-9-19)14(20)18-12-7-10(3-2-6-16)4-5-11(12)15/h4-5,7-9H,6,16H2,1H3,(H,18,20)
InChIKeyQACMVNDKBLGRCU-UHFFFAOYSA-N
XLogP1.64
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.74
LogP ≤ 51.64
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-(3-aminoprop-1-ynyl)phenyl]-1-methylimidazole-4-carboxamide
CID 107974056
N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]pyrazine-2-carboxamide
CID 62909235
methyl N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]carbamate
CID 62907703
N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 62908038
N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrazole-3-carboxamide
CID 103121262
N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-5-chlorothiophene-2-carboxamide
CID 62908898
N-(4-amino-2-chlorophenyl)-1-methylimidazole-4-carboxamide
CID 114022425
N-[4-(3-hydroxyprop-1-ynyl)phenyl]-1-methylimidazole-4-carboxamide
CID 107973932
N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]pentanamide
CID 62909232
N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]pyrrolidine-1-carboxamide
CID 79161052
N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-4-methylpentanamide
CID 55131668
N-[5-(3-aminoprop-1-ynyl)-2-methoxyphenyl]-1-methylpyrazole-3-carboxamide
CID 103121306

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-1-methylimidazole-4-carboxamide?
The IUPAC name of N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-1-methylimidazole-4-carboxamide (CID 107974092) is N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-1-methylimidazole-4-carboxamide.
What is the SMILES notation for N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-1-methylimidazole-4-carboxamide?
The canonical SMILES for N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-1-methylimidazole-4-carboxamide is Cn1cnc(C(=O)Nc2cc(C#CCN)ccc2Cl)c1.
What is the InChIKey of N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-1-methylimidazole-4-carboxamide?
The InChIKey is QACMVNDKBLGRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O/c1-19-8-13(17-9-19)14(20)18-12-7-10(3-2-6-16)4-5-11(12)15/h4-5,7-9H,6,16H2,1H3,(H,18,20).
What are the key properties of N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-1-methylimidazole-4-carboxamide?
N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-1-methylimidazole-4-carboxamide has a molecular weight of 288.74 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-1-methylimidazole-4-carboxamide is sourced from PubChem (CID 107974092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).