methyl 2-[1H-imidazol-2-ylmethyl(4-phenylbutan-2-yl)carbamoyl]benzoate

C23H25N3O3 — CID 42788366

IUPACmethyl 2-[1H-imidazol-2-ylmethyl(4-phenylbutan-2-yl)carbamoyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)N(Cc1ncc[nH]1)C(C)CCc1ccccc1
InChIInChI=1S/C23H25N3O3/c1-17(12-13-18-8-4-3-5-9-18)26(16-21-24-14-15-25-21)22(27)19-10-6-7-11-20(19)23(28)29-2/h3-11,14-15,17H,12-13,16H2,1-2H3,(H,24,25)
InChIKeyNIIZFKXBGRZXLR-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.86
Rot. Bonds8

About methyl 2-[1H-imidazol-2-ylmethyl(4-phenylbutan-2-yl)carbamoyl]benzoate

methyl 2-[1H-imidazol-2-ylmethyl(4-phenylbutan-2-yl)carbamoyl]benzoate (PubChem CID 42788366) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is methyl 2-[1H-imidazol-2-ylmethyl(4-phenylbutan-2-yl)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[1H-imidazol-2-ylmethyl(4-phenylbutan-2-yl)carbamoyl]benzoate
PubChem CID42788366
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Namemethyl 2-[1H-imidazol-2-ylmethyl(4-phenylbutan-2-yl)carbamoyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)N(Cc1ncc[nH]1)C(C)CCc1ccccc1
InChIInChI=1S/C23H25N3O3/c1-17(12-13-18-8-4-3-5-9-18)26(16-21-24-14-15-25-21)22(27)19-10-6-7-11-20(19)23(28)29-2/h3-11,14-15,17H,12-13,16H2,1-2H3,(H,24,25)
InChIKeyNIIZFKXBGRZXLR-UHFFFAOYSA-N
XLogP3.86
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1H-imidazol-2-ylmethyl)-N-(4-phenylbutan-2-yl)pyridine-4-carboxamide
CID 42786814
N-(1H-imidazol-5-ylmethyl)-N-(4-phenylbutan-2-yl)pyridine-4-carboxamide
CID 42796385
N-(4-phenylbutan-2-yl)-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 42796391
methyl 2-(2-phenylethyl)benzoate
CID 59701000
2-hydrazinyl-N-(1H-imidazol-2-ylmethyl)-N-methylbenzamide
CID 64516996
methyl 2-(2-phenylethylcarbamoyl)benzoate
CID 23935800
N-benzyl-2-(1H-imidazol-2-yl)-N-methylethanamine
CID 91213426
N-(1H-imidazol-2-ylmethyl)-N-methyl-4-propylbenzamide
CID 56740870
N-(1H-imidazol-5-ylmethyl)-N-(4-phenylbutan-2-yl)quinoxaline-6-carboxamide
CID 42796388
N-(1H-imidazol-2-ylmethyl)-N-methyl-4-(2-methylpropoxy)benzamide
CID 63940992
2-(2-phenylethyl)-1H-imidazole;hydrochloride
CID 67183879
dimethyl benzene-1,2-dicarboxylate;propane-1,2-diol
CID 70524314

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1H-imidazol-2-ylmethyl(4-phenylbutan-2-yl)carbamoyl]benzoate?
The IUPAC name of methyl 2-[1H-imidazol-2-ylmethyl(4-phenylbutan-2-yl)carbamoyl]benzoate (CID 42788366) is methyl 2-[1H-imidazol-2-ylmethyl(4-phenylbutan-2-yl)carbamoyl]benzoate.
What is the SMILES notation for methyl 2-[1H-imidazol-2-ylmethyl(4-phenylbutan-2-yl)carbamoyl]benzoate?
The canonical SMILES for methyl 2-[1H-imidazol-2-ylmethyl(4-phenylbutan-2-yl)carbamoyl]benzoate is COC(=O)c1ccccc1C(=O)N(Cc1ncc[nH]1)C(C)CCc1ccccc1.
What is the InChIKey of methyl 2-[1H-imidazol-2-ylmethyl(4-phenylbutan-2-yl)carbamoyl]benzoate?
The InChIKey is NIIZFKXBGRZXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-17(12-13-18-8-4-3-5-9-18)26(16-21-24-14-15-25-21)22(27)19-10-6-7-11-20(19)23(28)29-2/h3-11,14-15,17H,12-13,16H2,1-2H3,(H,24,25).
What are the key properties of methyl 2-[1H-imidazol-2-ylmethyl(4-phenylbutan-2-yl)carbamoyl]benzoate?
methyl 2-[1H-imidazol-2-ylmethyl(4-phenylbutan-2-yl)carbamoyl]benzoate has a molecular weight of 391.47 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1H-imidazol-2-ylmethyl(4-phenylbutan-2-yl)carbamoyl]benzoate is sourced from PubChem (CID 42788366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).