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

C20H28ClN3O3 — CID 43920591

IUPACethyl 4-[1-[(3-chlorophenyl)methyl]piperidine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CCCN(Cc3cccc(Cl)c3)C2)CC1
InChIInChI=1S/C20H28ClN3O3/c1-2-27-20(26)24-11-9-23(10-12-24)19(25)17-6-4-8-22(15-17)14-16-5-3-7-18(21)13-16/h3,5,7,13,17H,2,4,6,8-12,14-15H2,1H3
InChIKeyLQQFNGVVIHXTHT-UHFFFAOYSA-N
MW393.92 g/mol
LogP2.85
Rot. Bonds4

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

ethyl 4-[1-[(3-chlorophenyl)methyl]piperidine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 43920591) has the molecular formula C20H28ClN3O3 and a molecular weight of 393.92 g/mol. Its IUPAC name is ethyl 4-[1-[(3-chlorophenyl)methyl]piperidine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-[(3-chlorophenyl)methyl]piperidine-3-carbonyl]piperazine-1-carboxylate
PubChem CID43920591
Molecular FormulaC20H28ClN3O3
Molecular Weight393.92 g/mol
Exact Mass393.18
IUPAC Nameethyl 4-[1-[(3-chlorophenyl)methyl]piperidine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CCCN(Cc3cccc(Cl)c3)C2)CC1
InChIInChI=1S/C20H28ClN3O3/c1-2-27-20(26)24-11-9-23(10-12-24)19(25)17-6-4-8-22(15-17)14-16-5-3-7-18(21)13-16/h3,5,7,13,17H,2,4,6,8-12,14-15H2,1H3
InChIKeyLQQFNGVVIHXTHT-UHFFFAOYSA-N
XLogP2.85
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[1-[(3-chlorophenyl)methyl]piperidine-3-carbonyl]piperazine-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 4-[1-[(2,6-dichlorophenyl)methyl]piperidine-3-carbonyl]piperazine-1-carboxylate
CID 43920595
[1-[(3-chlorophenyl)methyl]piperidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 43926003
[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 43924118
ethyl 1-[1-[(3-chlorophenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxylate
CID 25249218
ethyl 1-[(3-chlorophenyl)methyl]piperidine-4-carboxylate
CID 764602
ethyl 4-[1-[(3-ethoxyphenyl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate
CID 43920601
azepan-1-yl-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 3796866
[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;hydrochloride
CID 163326469
ethyl 4-[[1-[(3-fluorophenyl)methyl]piperidine-3-carbonyl]amino]piperidine-1-carboxylate
CID 47802432
1-[4-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 20754491
(4-benzylpiperazin-1-yl)-[(3R)-1-[(2,6-dichlorophenyl)methyl]piperidin-3-yl]methanone
CID 93491661
azepan-1-yl-[(3R)-1-benzylpiperidin-3-yl]methanone
CID 756185

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[(3-chlorophenyl)methyl]piperidine-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-[(3-chlorophenyl)methyl]piperidine-3-carbonyl]piperazine-1-carboxylate (CID 43920591) is ethyl 4-[1-[(3-chlorophenyl)methyl]piperidine-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-[(3-chlorophenyl)methyl]piperidine-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-[(3-chlorophenyl)methyl]piperidine-3-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C2CCCN(Cc3cccc(Cl)c3)C2)CC1.
What is the InChIKey of ethyl 4-[1-[(3-chlorophenyl)methyl]piperidine-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is LQQFNGVVIHXTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN3O3/c1-2-27-20(26)24-11-9-23(10-12-24)19(25)17-6-4-8-22(15-17)14-16-5-3-7-18(21)13-16/h3,5,7,13,17H,2,4,6,8-12,14-15H2,1H3.
What are the key properties of ethyl 4-[1-[(3-chlorophenyl)methyl]piperidine-3-carbonyl]piperazine-1-carboxylate?
ethyl 4-[1-[(3-chlorophenyl)methyl]piperidine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 393.92 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[(3-chlorophenyl)methyl]piperidine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 43920591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).