2-[4-[(3-methylimidazol-4-yl)methylamino]phenyl]acetamide

C13H16N4O — CID 66116627

IUPAC2-[4-[(3-methylimidazol-4-yl)methylamino]phenyl]acetamide
SMILESCn1cncc1CNc1ccc(CC(N)=O)cc1
InChIInChI=1S/C13H16N4O/c1-17-9-15-7-12(17)8-16-11-4-2-10(3-5-11)6-13(14)18/h2-5,7,9,16H,6,8H2,1H3,(H2,14,18)
InChIKeyKPZOQLFZEKKREE-UHFFFAOYSA-N
MW244.30 g/mol
LogP1.06
Rot. Bonds5

About 2-[4-[(3-methylimidazol-4-yl)methylamino]phenyl]acetamide

2-[4-[(3-methylimidazol-4-yl)methylamino]phenyl]acetamide (PubChem CID 66116627) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 2-[4-[(3-methylimidazol-4-yl)methylamino]phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[(3-methylimidazol-4-yl)methylamino]phenyl]acetamide
PubChem CID66116627
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name2-[4-[(3-methylimidazol-4-yl)methylamino]phenyl]acetamide
SMILESCn1cncc1CNc1ccc(CC(N)=O)cc1
InChIInChI=1S/C13H16N4O/c1-17-9-15-7-12(17)8-16-11-4-2-10(3-5-11)6-13(14)18/h2-5,7,9,16H,6,8H2,1H3,(H2,14,18)
InChIKeyKPZOQLFZEKKREE-UHFFFAOYSA-N
XLogP1.06
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(3-methylimidazol-4-yl)methylamino]phenyl]ethanol
CID 66118765
propyl 4-[(3-methylimidazol-4-yl)methylamino]benzoate
CID 66119114
N-[(3-methylimidazol-4-yl)methyl]-4-methylsulfonylaniline
CID 66118695
2-[4-[(2-propylpyrazol-3-yl)methylamino]phenyl]acetamide
CID 114555266
N-[(3-methylimidazol-4-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 66116387
1-methyl-5-[(3-methylimidazol-4-yl)methylamino]pyridin-2-one
CID 66116442
2-[4-[(1-methyltriazol-4-yl)methylamino]phenyl]acetamide
CID 55113606
2-[4-[(4-ethylphenyl)methylamino]phenyl]acetamide
CID 43724073
N-[(3-methylimidazol-4-yl)methyl]-4-(morpholin-4-ylmethyl)aniline
CID 66119111
4-butan-2-yl-N-[(3-methylimidazol-4-yl)methyl]aniline
CID 66117869
2-[(3-methylimidazol-4-yl)methylamino]oxyacetamide
CID 112672694
methyl 2-fluoro-5-[(3-methylimidazol-4-yl)methylamino]benzoate
CID 66118930

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-methylimidazol-4-yl)methylamino]phenyl]acetamide?
The IUPAC name of 2-[4-[(3-methylimidazol-4-yl)methylamino]phenyl]acetamide (CID 66116627) is 2-[4-[(3-methylimidazol-4-yl)methylamino]phenyl]acetamide.
What is the SMILES notation for 2-[4-[(3-methylimidazol-4-yl)methylamino]phenyl]acetamide?
The canonical SMILES for 2-[4-[(3-methylimidazol-4-yl)methylamino]phenyl]acetamide is Cn1cncc1CNc1ccc(CC(N)=O)cc1.
What is the InChIKey of 2-[4-[(3-methylimidazol-4-yl)methylamino]phenyl]acetamide?
The InChIKey is KPZOQLFZEKKREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-17-9-15-7-12(17)8-16-11-4-2-10(3-5-11)6-13(14)18/h2-5,7,9,16H,6,8H2,1H3,(H2,14,18).
What are the key properties of 2-[4-[(3-methylimidazol-4-yl)methylamino]phenyl]acetamide?
2-[4-[(3-methylimidazol-4-yl)methylamino]phenyl]acetamide has a molecular weight of 244.30 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-methylimidazol-4-yl)methylamino]phenyl]acetamide is sourced from PubChem (CID 66116627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).