methyl 2-(5-carbamoyl-1H-imidazol-2-yl)-4-(3-methylphenyl)butanoate

C16H19N3O3 — CID 56998359

IUPACmethyl 2-(5-carbamoyl-1H-imidazol-2-yl)-4-(3-methylphenyl)butanoate
SMILESCOC(=O)C(CCc1cccc(C)c1)c1ncc(C(N)=O)[nH]1
InChIInChI=1S/C16H19N3O3/c1-10-4-3-5-11(8-10)6-7-12(16(21)22-2)15-18-9-13(19-15)14(17)20/h3-5,8-9,12H,6-7H2,1-2H3,(H2,17,20)(H,18,19)
InChIKeySHQNLSMBFBCMPR-UHFFFAOYSA-N
MW301.35 g/mol
LogP1.71
Rot. Bonds6

About methyl 2-(5-carbamoyl-1H-imidazol-2-yl)-4-(3-methylphenyl)butanoate

methyl 2-(5-carbamoyl-1H-imidazol-2-yl)-4-(3-methylphenyl)butanoate (PubChem CID 56998359) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is methyl 2-(5-carbamoyl-1H-imidazol-2-yl)-4-(3-methylphenyl)butanoate.

Molecular Properties

Compound Namemethyl 2-(5-carbamoyl-1H-imidazol-2-yl)-4-(3-methylphenyl)butanoate
PubChem CID56998359
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Namemethyl 2-(5-carbamoyl-1H-imidazol-2-yl)-4-(3-methylphenyl)butanoate
SMILESCOC(=O)C(CCc1cccc(C)c1)c1ncc(C(N)=O)[nH]1
InChIInChI=1S/C16H19N3O3/c1-10-4-3-5-11(8-10)6-7-12(16(21)22-2)15-18-9-13(19-15)14(17)20/h3-5,8-9,12H,6-7H2,1-2H3,(H2,17,20)(H,18,19)
InChIKeySHQNLSMBFBCMPR-UHFFFAOYSA-N
XLogP1.71
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-carbamoyl-1H-imidazol-2-yl)-4-(3-methylphenyl)butanoate?
The IUPAC name of methyl 2-(5-carbamoyl-1H-imidazol-2-yl)-4-(3-methylphenyl)butanoate (CID 56998359) is methyl 2-(5-carbamoyl-1H-imidazol-2-yl)-4-(3-methylphenyl)butanoate.
What is the SMILES notation for methyl 2-(5-carbamoyl-1H-imidazol-2-yl)-4-(3-methylphenyl)butanoate?
The canonical SMILES for methyl 2-(5-carbamoyl-1H-imidazol-2-yl)-4-(3-methylphenyl)butanoate is COC(=O)C(CCc1cccc(C)c1)c1ncc(C(N)=O)[nH]1.
What is the InChIKey of methyl 2-(5-carbamoyl-1H-imidazol-2-yl)-4-(3-methylphenyl)butanoate?
The InChIKey is SHQNLSMBFBCMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-10-4-3-5-11(8-10)6-7-12(16(21)22-2)15-18-9-13(19-15)14(17)20/h3-5,8-9,12H,6-7H2,1-2H3,(H2,17,20)(H,18,19).
What are the key properties of methyl 2-(5-carbamoyl-1H-imidazol-2-yl)-4-(3-methylphenyl)butanoate?
methyl 2-(5-carbamoyl-1H-imidazol-2-yl)-4-(3-methylphenyl)butanoate has a molecular weight of 301.35 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-carbamoyl-1H-imidazol-2-yl)-4-(3-methylphenyl)butanoate is sourced from PubChem (CID 56998359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).