methyl 3-[[4-(imidazol-1-ylmethyl)benzoyl]amino]-4-methoxybenzoate

C20H19N3O4 — CID 100539709

IUPACmethyl 3-[[4-(imidazol-1-ylmethyl)benzoyl]amino]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(NC(=O)c2ccc(Cn3ccnc3)cc2)c1
InChIInChI=1S/C20H19N3O4/c1-26-18-8-7-16(20(25)27-2)11-17(18)22-19(24)15-5-3-14(4-6-15)12-23-10-9-21-13-23/h3-11,13H,12H2,1-2H3,(H,22,24)
InChIKeyXNPARJIVYJIYAU-UHFFFAOYSA-N
MW365.39 g/mol
LogP2.98
Rot. Bonds6

About methyl 3-[[4-(imidazol-1-ylmethyl)benzoyl]amino]-4-methoxybenzoate

methyl 3-[[4-(imidazol-1-ylmethyl)benzoyl]amino]-4-methoxybenzoate (PubChem CID 100539709) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is methyl 3-[[4-(imidazol-1-ylmethyl)benzoyl]amino]-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(imidazol-1-ylmethyl)benzoyl]amino]-4-methoxybenzoate
PubChem CID100539709
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Namemethyl 3-[[4-(imidazol-1-ylmethyl)benzoyl]amino]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(NC(=O)c2ccc(Cn3ccnc3)cc2)c1
InChIInChI=1S/C20H19N3O4/c1-26-18-8-7-16(20(25)27-2)11-17(18)22-19(24)15-5-3-14(4-6-15)12-23-10-9-21-13-23/h3-11,13H,12H2,1-2H3,(H,22,24)
InChIKeyXNPARJIVYJIYAU-UHFFFAOYSA-N
XLogP2.98
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-4-(imidazol-1-ylmethyl)benzamide
CID 43922042
N-(2,4-dichlorophenyl)-4-(imidazol-1-ylmethyl)benzamide
CID 38104555
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-(imidazol-1-ylmethyl)benzamide
CID 94867540
4-(imidazol-1-ylmethyl)-N-propan-2-ylbenzamide
CID 43918416
N-(2-fluorophenyl)-4-(imidazol-1-ylmethyl)benzamide
CID 43921399
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(imidazol-1-ylmethyl)benzamide
CID 86991062
4-(imidazol-1-ylmethyl)-N-[2-(2-methoxyethoxy)ethyl]benzamide
CID 86844740
N-(3-acetylphenyl)-4-(imidazol-1-ylmethyl)benzamide
CID 43924465
1-[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]ethanone
CID 43233068
4-(imidazol-1-ylmethyl)-N-(3-methoxypropyl)benzamide
CID 43918906
N-tert-butyl-4-(imidazol-1-ylmethyl)benzamide
CID 43918479
bis[4-(imidazol-1-ylmethyl)-3-methoxyphenyl]methanone
CID 57036756

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(imidazol-1-ylmethyl)benzoyl]amino]-4-methoxybenzoate?
The IUPAC name of methyl 3-[[4-(imidazol-1-ylmethyl)benzoyl]amino]-4-methoxybenzoate (CID 100539709) is methyl 3-[[4-(imidazol-1-ylmethyl)benzoyl]amino]-4-methoxybenzoate.
What is the SMILES notation for methyl 3-[[4-(imidazol-1-ylmethyl)benzoyl]amino]-4-methoxybenzoate?
The canonical SMILES for methyl 3-[[4-(imidazol-1-ylmethyl)benzoyl]amino]-4-methoxybenzoate is COC(=O)c1ccc(OC)c(NC(=O)c2ccc(Cn3ccnc3)cc2)c1.
What is the InChIKey of methyl 3-[[4-(imidazol-1-ylmethyl)benzoyl]amino]-4-methoxybenzoate?
The InChIKey is XNPARJIVYJIYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-26-18-8-7-16(20(25)27-2)11-17(18)22-19(24)15-5-3-14(4-6-15)12-23-10-9-21-13-23/h3-11,13H,12H2,1-2H3,(H,22,24).
What are the key properties of methyl 3-[[4-(imidazol-1-ylmethyl)benzoyl]amino]-4-methoxybenzoate?
methyl 3-[[4-(imidazol-1-ylmethyl)benzoyl]amino]-4-methoxybenzoate has a molecular weight of 365.39 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(imidazol-1-ylmethyl)benzoyl]amino]-4-methoxybenzoate is sourced from PubChem (CID 100539709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).