ethyl 3-[(3-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)piperidine-3-carboxylate

C19H24ClN3O2 — CID 45185802

IUPACethyl 3-[(3-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(Cc2ncc[nH]2)C1
InChIInChI=1S/C19H24ClN3O2/c1-2-25-18(24)19(12-15-5-3-6-16(20)11-15)7-4-10-23(14-19)13-17-21-8-9-22-17/h3,5-6,8-9,11H,2,4,7,10,12-14H2,1H3,(H,21,22)
InChIKeyGJBSUAGKFAVSPP-UHFFFAOYSA-N
MW361.87 g/mol
LogP3.45
Rot. Bonds6

About ethyl 3-[(3-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)piperidine-3-carboxylate

ethyl 3-[(3-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)piperidine-3-carboxylate (PubChem CID 45185802) has the molecular formula C19H24ClN3O2 and a molecular weight of 361.87 g/mol. Its IUPAC name is ethyl 3-[(3-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(3-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)piperidine-3-carboxylate
PubChem CID45185802
Molecular FormulaC19H24ClN3O2
Molecular Weight361.87 g/mol
Exact Mass361.16
IUPAC Nameethyl 3-[(3-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(Cc2ncc[nH]2)C1
InChIInChI=1S/C19H24ClN3O2/c1-2-25-18(24)19(12-15-5-3-6-16(20)11-15)7-4-10-23(14-19)13-17-21-8-9-22-17/h3,5-6,8-9,11H,2,4,7,10,12-14H2,1H3,(H,21,22)
InChIKeyGJBSUAGKFAVSPP-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 3-[(3-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 3-[(3-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)piperidine-3-carboxylate (CID 45185802) is ethyl 3-[(3-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 3-[(3-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 3-[(3-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)piperidine-3-carboxylate is CCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(Cc2ncc[nH]2)C1.
What is the InChIKey of ethyl 3-[(3-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)piperidine-3-carboxylate?
The InChIKey is GJBSUAGKFAVSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O2/c1-2-25-18(24)19(12-15-5-3-6-16(20)11-15)7-4-10-23(14-19)13-17-21-8-9-22-17/h3,5-6,8-9,11H,2,4,7,10,12-14H2,1H3,(H,21,22).
What are the key properties of ethyl 3-[(3-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)piperidine-3-carboxylate?
ethyl 3-[(3-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)piperidine-3-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 3-[(3-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)piperidine-3-carboxylate is sourced from PubChem (CID 45185802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).