methyl 1-[4-(imidazol-1-ylmethyl)benzoyl]-4-phenylpiperidine-4-carboxylate

C24H25N3O3 — CID 55718655

IUPACmethyl 1-[4-(imidazol-1-ylmethyl)benzoyl]-4-phenylpiperidine-4-carboxylate
SMILESCOC(=O)C1(c2ccccc2)CCN(C(=O)c2ccc(Cn3ccnc3)cc2)CC1
InChIInChI=1S/C24H25N3O3/c1-30-23(29)24(21-5-3-2-4-6-21)11-14-27(15-12-24)22(28)20-9-7-19(8-10-20)17-26-16-13-25-18-26/h2-10,13,16,18H,11-12,14-15,17H2,1H3
InChIKeyBEBPYXRWUFHCAW-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.28
Rot. Bonds5

About methyl 1-[4-(imidazol-1-ylmethyl)benzoyl]-4-phenylpiperidine-4-carboxylate

methyl 1-[4-(imidazol-1-ylmethyl)benzoyl]-4-phenylpiperidine-4-carboxylate (PubChem CID 55718655) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is methyl 1-[4-(imidazol-1-ylmethyl)benzoyl]-4-phenylpiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-(imidazol-1-ylmethyl)benzoyl]-4-phenylpiperidine-4-carboxylate
PubChem CID55718655
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Namemethyl 1-[4-(imidazol-1-ylmethyl)benzoyl]-4-phenylpiperidine-4-carboxylate
SMILESCOC(=O)C1(c2ccccc2)CCN(C(=O)c2ccc(Cn3ccnc3)cc2)CC1
InChIInChI=1S/C24H25N3O3/c1-30-23(29)24(21-5-3-2-4-6-21)11-14-27(15-12-24)22(28)20-9-7-19(8-10-20)17-26-16-13-25-18-26/h2-10,13,16,18H,11-12,14-15,17H2,1H3
InChIKeyBEBPYXRWUFHCAW-UHFFFAOYSA-N
XLogP3.28
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 1-[4-(imidazol-1-ylmethyl)benzoyl]-4-phenylpiperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-(imidazol-1-ylmethyl)benzoyl]-4-phenylpiperidine-4-carboxylate?
The IUPAC name of methyl 1-[4-(imidazol-1-ylmethyl)benzoyl]-4-phenylpiperidine-4-carboxylate (CID 55718655) is methyl 1-[4-(imidazol-1-ylmethyl)benzoyl]-4-phenylpiperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[4-(imidazol-1-ylmethyl)benzoyl]-4-phenylpiperidine-4-carboxylate?
The canonical SMILES for methyl 1-[4-(imidazol-1-ylmethyl)benzoyl]-4-phenylpiperidine-4-carboxylate is COC(=O)C1(c2ccccc2)CCN(C(=O)c2ccc(Cn3ccnc3)cc2)CC1.
What is the InChIKey of methyl 1-[4-(imidazol-1-ylmethyl)benzoyl]-4-phenylpiperidine-4-carboxylate?
The InChIKey is BEBPYXRWUFHCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-30-23(29)24(21-5-3-2-4-6-21)11-14-27(15-12-24)22(28)20-9-7-19(8-10-20)17-26-16-13-25-18-26/h2-10,13,16,18H,11-12,14-15,17H2,1H3.
What are the key properties of methyl 1-[4-(imidazol-1-ylmethyl)benzoyl]-4-phenylpiperidine-4-carboxylate?
methyl 1-[4-(imidazol-1-ylmethyl)benzoyl]-4-phenylpiperidine-4-carboxylate has a molecular weight of 403.48 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-(imidazol-1-ylmethyl)benzoyl]-4-phenylpiperidine-4-carboxylate is sourced from PubChem (CID 55718655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).