ethyl 4-[(4-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)piperidine-4-carboxylate

C19H24ClN3O2 — CID 70743509

IUPACethyl 4-[(4-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ncc[nH]2)CC1
InChIInChI=1S/C19H24ClN3O2/c1-2-25-18(24)19(13-15-3-5-16(20)6-4-15)7-11-23(12-8-19)14-17-21-9-10-22-17/h3-6,9-10H,2,7-8,11-14H2,1H3,(H,21,22)
InChIKeyDKFKAIUWSCLMOY-UHFFFAOYSA-N
MW361.87 g/mol
LogP3.45
Rot. Bonds6

About ethyl 4-[(4-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)piperidine-4-carboxylate

ethyl 4-[(4-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)piperidine-4-carboxylate (PubChem CID 70743509) has the molecular formula C19H24ClN3O2 and a molecular weight of 361.87 g/mol. Its IUPAC name is ethyl 4-[(4-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)piperidine-4-carboxylate
PubChem CID70743509
Molecular FormulaC19H24ClN3O2
Molecular Weight361.87 g/mol
Exact Mass361.16
IUPAC Nameethyl 4-[(4-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ncc[nH]2)CC1
InChIInChI=1S/C19H24ClN3O2/c1-2-25-18(24)19(13-15-3-5-16(20)6-4-15)7-11-23(12-8-19)14-17-21-9-10-22-17/h3-6,9-10H,2,7-8,11-14H2,1H3,(H,21,22)
InChIKeyDKFKAIUWSCLMOY-UHFFFAOYSA-N
XLogP3.45
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.87
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 4-[(4-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)piperidine-4-carboxylate (CID 70743509) is ethyl 4-[(4-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-[(4-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 4-[(4-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)piperidine-4-carboxylate is CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ncc[nH]2)CC1.
What is the InChIKey of ethyl 4-[(4-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)piperidine-4-carboxylate?
The InChIKey is DKFKAIUWSCLMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O2/c1-2-25-18(24)19(13-15-3-5-16(20)6-4-15)7-11-23(12-8-19)14-17-21-9-10-22-17/h3-6,9-10H,2,7-8,11-14H2,1H3,(H,21,22).
What are the key properties of ethyl 4-[(4-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)piperidine-4-carboxylate?
ethyl 4-[(4-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)piperidine-4-carboxylate has a molecular weight of 361.87 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)piperidine-4-carboxylate is sourced from PubChem (CID 70743509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).