ethyl 4-[1-[(4-methoxycarbonylphenyl)methyl]imidazol-2-yl]-4-phenylpiperidine-1-carboxylate

C26H29N3O4 — CID 10297473

IUPACethyl 4-[1-[(4-methoxycarbonylphenyl)methyl]imidazol-2-yl]-4-phenylpiperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccc(C(=O)OC)cc2)CC1
InChIInChI=1S/C26H29N3O4/c1-3-33-25(31)28-16-13-26(14-17-28,22-7-5-4-6-8-22)24-27-15-18-29(24)19-20-9-11-21(12-10-20)23(30)32-2/h4-12,15,18H,3,13-14,16-17,19H2,1-2H3
InChIKeyLJZHXWZDNFILOV-UHFFFAOYSA-N
MW447.54 g/mol
LogP4.26
Rot. Bonds6

About ethyl 4-[1-[(4-methoxycarbonylphenyl)methyl]imidazol-2-yl]-4-phenylpiperidine-1-carboxylate

ethyl 4-[1-[(4-methoxycarbonylphenyl)methyl]imidazol-2-yl]-4-phenylpiperidine-1-carboxylate (PubChem CID 10297473) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is ethyl 4-[1-[(4-methoxycarbonylphenyl)methyl]imidazol-2-yl]-4-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-[(4-methoxycarbonylphenyl)methyl]imidazol-2-yl]-4-phenylpiperidine-1-carboxylate
PubChem CID10297473
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Nameethyl 4-[1-[(4-methoxycarbonylphenyl)methyl]imidazol-2-yl]-4-phenylpiperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccc(C(=O)OC)cc2)CC1
InChIInChI=1S/C26H29N3O4/c1-3-33-25(31)28-16-13-26(14-17-28,22-7-5-4-6-8-22)24-27-15-18-29(24)19-20-9-11-21(12-10-20)23(30)32-2/h4-12,15,18H,3,13-14,16-17,19H2,1-2H3
InChIKeyLJZHXWZDNFILOV-UHFFFAOYSA-N
XLogP4.26
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[(4-methoxycarbonylphenyl)methyl]imidazol-2-yl]-4-phenylpiperidine-1-carboxylate?
The IUPAC name of ethyl 4-[1-[(4-methoxycarbonylphenyl)methyl]imidazol-2-yl]-4-phenylpiperidine-1-carboxylate (CID 10297473) is ethyl 4-[1-[(4-methoxycarbonylphenyl)methyl]imidazol-2-yl]-4-phenylpiperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-[(4-methoxycarbonylphenyl)methyl]imidazol-2-yl]-4-phenylpiperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-[(4-methoxycarbonylphenyl)methyl]imidazol-2-yl]-4-phenylpiperidine-1-carboxylate is CCOC(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccc(C(=O)OC)cc2)CC1.
What is the InChIKey of ethyl 4-[1-[(4-methoxycarbonylphenyl)methyl]imidazol-2-yl]-4-phenylpiperidine-1-carboxylate?
The InChIKey is LJZHXWZDNFILOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-3-33-25(31)28-16-13-26(14-17-28,22-7-5-4-6-8-22)24-27-15-18-29(24)19-20-9-11-21(12-10-20)23(30)32-2/h4-12,15,18H,3,13-14,16-17,19H2,1-2H3.
What are the key properties of ethyl 4-[1-[(4-methoxycarbonylphenyl)methyl]imidazol-2-yl]-4-phenylpiperidine-1-carboxylate?
ethyl 4-[1-[(4-methoxycarbonylphenyl)methyl]imidazol-2-yl]-4-phenylpiperidine-1-carboxylate has a molecular weight of 447.54 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[(4-methoxycarbonylphenyl)methyl]imidazol-2-yl]-4-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 10297473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).