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

C13H16N4O — CID 114022569

IUPACN-[3-(1-aminoethyl)phenyl]-1-methylimidazole-4-carboxamide
SMILESCC(N)c1cccc(NC(=O)c2cn(C)cn2)c1
InChIInChI=1S/C13H16N4O/c1-9(14)10-4-3-5-11(6-10)16-13(18)12-7-17(2)8-15-12/h3-9H,14H2,1-2H3,(H,16,18)
InChIKeyAEKUEZJGBXNVJG-UHFFFAOYSA-N
MW244.30 g/mol
LogP1.69
Rot. Bonds3

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

N-[3-(1-aminoethyl)phenyl]-1-methylimidazole-4-carboxamide (PubChem CID 114022569) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is N-[3-(1-aminoethyl)phenyl]-1-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(1-aminoethyl)phenyl]-1-methylimidazole-4-carboxamide
PubChem CID114022569
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC NameN-[3-(1-aminoethyl)phenyl]-1-methylimidazole-4-carboxamide
SMILESCC(N)c1cccc(NC(=O)c2cn(C)cn2)c1
InChIInChI=1S/C13H16N4O/c1-9(14)10-4-3-5-11(6-10)16-13(18)12-7-17(2)8-15-12/h3-9H,14H2,1-2H3,(H,16,18)
InChIKeyAEKUEZJGBXNVJG-UHFFFAOYSA-N
XLogP1.69
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(1-hydroxyethyl)phenyl]-1-methylimidazole-4-carboxamide
CID 107973113
N-[3-(1-aminoethyl)phenyl]pyridine-2-carboxamide
CID 16785087
N-(3-carbamothioylphenyl)-1-methylimidazole-4-carboxamide
CID 107972144
N-(3-cyanophenyl)-1-methylimidazole-4-carboxamide
CID 113264926
N-[3-(3-aminoprop-1-ynyl)phenyl]-1-methylimidazole-4-carboxamide
CID 107974056
N-(4-amino-3-fluorophenyl)-1-methylimidazole-4-carboxamide
CID 114022445
N-[3-(1-aminoethyl)phenyl]-3,5-dihydroxybenzamide
CID 107702970
N-[3-(1-aminoethyl)phenyl]-1,3-diethylpyrazole-5-carboxamide
CID 66121775
N-[3-(1-aminoethyl)phenyl]-2-methylbenzamide
CID 16788845
N-[3-(1-aminoethyl)phenyl]pyridine-3-carboxamide
CID 16782541
N-[3-(1-aminoethyl)phenyl]-2,3-difluorobenzamide
CID 62650803
N-[2-(1-chloroethyl)phenyl]-1-methylimidazole-4-carboxamide
CID 107975038

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-aminoethyl)phenyl]-1-methylimidazole-4-carboxamide?
The IUPAC name of N-[3-(1-aminoethyl)phenyl]-1-methylimidazole-4-carboxamide (CID 114022569) is N-[3-(1-aminoethyl)phenyl]-1-methylimidazole-4-carboxamide.
What is the SMILES notation for N-[3-(1-aminoethyl)phenyl]-1-methylimidazole-4-carboxamide?
The canonical SMILES for N-[3-(1-aminoethyl)phenyl]-1-methylimidazole-4-carboxamide is CC(N)c1cccc(NC(=O)c2cn(C)cn2)c1.
What is the InChIKey of N-[3-(1-aminoethyl)phenyl]-1-methylimidazole-4-carboxamide?
The InChIKey is AEKUEZJGBXNVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-9(14)10-4-3-5-11(6-10)16-13(18)12-7-17(2)8-15-12/h3-9H,14H2,1-2H3,(H,16,18).
What are the key properties of N-[3-(1-aminoethyl)phenyl]-1-methylimidazole-4-carboxamide?
N-[3-(1-aminoethyl)phenyl]-1-methylimidazole-4-carboxamide has a molecular weight of 244.30 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-aminoethyl)phenyl]-1-methylimidazole-4-carboxamide is sourced from PubChem (CID 114022569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).