ethyl 1-[1-[(3-chlorophenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxylate

C21H29ClN2O3 — CID 25249218

IUPACethyl 1-[1-[(3-chlorophenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2CCN(Cc3cccc(Cl)c3)CC2)CC1
InChIInChI=1S/C21H29ClN2O3/c1-2-27-21(26)18-8-12-24(13-9-18)20(25)17-6-10-23(11-7-17)15-16-4-3-5-19(22)14-16/h3-5,14,17-18H,2,6-13,15H2,1H3
InChIKeyZKUZDGJIYNSZQH-UHFFFAOYSA-N
MW392.93 g/mol
LogP3.35
Rot. Bonds5

About ethyl 1-[1-[(3-chlorophenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxylate

ethyl 1-[1-[(3-chlorophenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxylate (PubChem CID 25249218) has the molecular formula C21H29ClN2O3 and a molecular weight of 392.93 g/mol. Its IUPAC name is ethyl 1-[1-[(3-chlorophenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-[(3-chlorophenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxylate
PubChem CID25249218
Molecular FormulaC21H29ClN2O3
Molecular Weight392.93 g/mol
Exact Mass392.19
IUPAC Nameethyl 1-[1-[(3-chlorophenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2CCN(Cc3cccc(Cl)c3)CC2)CC1
InChIInChI=1S/C21H29ClN2O3/c1-2-27-21(26)18-8-12-24(13-9-18)20(25)17-6-10-23(11-7-17)15-16-4-3-5-19(22)14-16/h3-5,14,17-18H,2,6-13,15H2,1H3
InChIKeyZKUZDGJIYNSZQH-UHFFFAOYSA-N
XLogP3.35
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.93
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[(3-chlorophenyl)methyl]piperidine-4-carboxylate
CID 764602
ethyl 1-[1-[(4-ethylphenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxylate
CID 1080789
ethyl 1-[1-(3-chlorophenyl)piperidine-4-carbonyl]piperidine-4-carboxylate
CID 17152941
1-[4-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 20754491
ethyl 1-[(3-aminophenyl)methyl]piperidine-4-carboxylate
CID 2800723
ethyl 4-[1-[(3-chlorophenyl)methyl]piperidine-3-carbonyl]piperazine-1-carboxylate
CID 43920591
[1-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 42216623
ethyl 1-[1-[(2-hydroxyphenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxylate
CID 4223675
ethyl 1-[[6-chloro-1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidine-4-carboxylate
CID 134084281
ethyl 4-[1-[(3-ethoxyphenyl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate
CID 43920601
ethyl 1-[(4-chloro-2-pyridinyl)methyl]piperidine-4-carboxylate
CID 79255884
1-[(3-chlorophenyl)methyl]-N-(4-methylphenyl)piperidine-4-carboxamide
CID 53284862

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[(3-chlorophenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[1-[(3-chlorophenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxylate (CID 25249218) is ethyl 1-[1-[(3-chlorophenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-[(3-chlorophenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[1-[(3-chlorophenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C2CCN(Cc3cccc(Cl)c3)CC2)CC1.
What is the InChIKey of ethyl 1-[1-[(3-chlorophenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxylate?
The InChIKey is ZKUZDGJIYNSZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN2O3/c1-2-27-21(26)18-8-12-24(13-9-18)20(25)17-6-10-23(11-7-17)15-16-4-3-5-19(22)14-16/h3-5,14,17-18H,2,6-13,15H2,1H3.
What are the key properties of ethyl 1-[1-[(3-chlorophenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxylate?
ethyl 1-[1-[(3-chlorophenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxylate has a molecular weight of 392.93 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-[(3-chlorophenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 25249218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).