1-[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]ethanone

C13H14N2O2 — CID 43233068

IUPAC1-[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1Cn1ccnc1
InChIInChI=1S/C13H14N2O2/c1-10(16)11-3-4-13(17-2)12(7-11)8-15-6-5-14-9-15/h3-7,9H,8H2,1-2H3
InChIKeyNRXIHKNEQPOBAZ-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.14
Rot. Bonds4

About 1-[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]ethanone

1-[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]ethanone (PubChem CID 43233068) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 1-[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]ethanone
PubChem CID43233068
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name1-[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1Cn1ccnc1
InChIInChI=1S/C13H14N2O2/c1-10(16)11-3-4-13(17-2)12(7-11)8-15-6-5-14-9-15/h3-7,9H,8H2,1-2H3
InChIKeyNRXIHKNEQPOBAZ-UHFFFAOYSA-N
XLogP2.14
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

bis[4-(imidazol-1-ylmethyl)-3-methoxyphenyl]methanone
CID 57036756
3-(imidazol-1-ylmethyl)-4-methoxybenzaldehyde chloride
CID 53350504
1-[3-(hydroxymethyl)-4-methoxyphenyl]ethanone
CID 4689851
2-(5-acetyl-2-methoxyphenyl)acetic acid
CID 2535148
N-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]-4-methoxyaniline
CID 20956347
N-(3-chloro-4-methoxyphenyl)-4-(imidazol-1-ylmethyl)benzamide
CID 43922042
1-[(5-acetyl-2-methoxyphenyl)methyl]-3-bromopyridin-2-one
CID 114760634
methyl 3-[[4-(imidazol-1-ylmethyl)benzoyl]amino]-4-methoxybenzoate
CID 100539709
3-[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881611
1-[(5-acetyl-2-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 79179153
(5-acetyl-2-methoxyphenyl)methyl pyridine-4-carboxylate
CID 2626045
1-[3-[(4-ethylpiperazin-1-yl)methyl]-4-methoxyphenyl]ethanone
CID 43218731

Frequently Asked Questions

What is the IUPAC name of 1-[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]ethanone?
The IUPAC name of 1-[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]ethanone (CID 43233068) is 1-[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]ethanone?
The canonical SMILES for 1-[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]ethanone is COc1ccc(C(C)=O)cc1Cn1ccnc1.
What is the InChIKey of 1-[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]ethanone?
The InChIKey is NRXIHKNEQPOBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-10(16)11-3-4-13(17-2)12(7-11)8-15-6-5-14-9-15/h3-7,9H,8H2,1-2H3.
What are the key properties of 1-[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]ethanone?
1-[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]ethanone has a molecular weight of 230.27 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]ethanone is sourced from PubChem (CID 43233068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).