ethyl 4-[1-[(2,6-dichlorophenyl)methyl]piperidine-3-carbonyl]piperazine-1-carboxylate

C20H27Cl2N3O3 — CID 43920595

IUPACethyl 4-[1-[(2,6-dichlorophenyl)methyl]piperidine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CCCN(Cc3c(Cl)cccc3Cl)C2)CC1
InChIInChI=1S/C20H27Cl2N3O3/c1-2-28-20(27)25-11-9-24(10-12-25)19(26)15-5-4-8-23(13-15)14-16-17(21)6-3-7-18(16)22/h3,6-7,15H,2,4-5,8-14H2,1H3
InChIKeyWCSLQMGAHQNVBR-UHFFFAOYSA-N
MW428.36 g/mol
LogP3.51
Rot. Bonds4

About ethyl 4-[1-[(2,6-dichlorophenyl)methyl]piperidine-3-carbonyl]piperazine-1-carboxylate

ethyl 4-[1-[(2,6-dichlorophenyl)methyl]piperidine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 43920595) has the molecular formula C20H27Cl2N3O3 and a molecular weight of 428.36 g/mol. Its IUPAC name is ethyl 4-[1-[(2,6-dichlorophenyl)methyl]piperidine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-[(2,6-dichlorophenyl)methyl]piperidine-3-carbonyl]piperazine-1-carboxylate
PubChem CID43920595
Molecular FormulaC20H27Cl2N3O3
Molecular Weight428.36 g/mol
Exact Mass427.14
IUPAC Nameethyl 4-[1-[(2,6-dichlorophenyl)methyl]piperidine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CCCN(Cc3c(Cl)cccc3Cl)C2)CC1
InChIInChI=1S/C20H27Cl2N3O3/c1-2-28-20(27)25-11-9-24(10-12-25)19(26)15-5-4-8-23(13-15)14-16-17(21)6-3-7-18(16)22/h3,6-7,15H,2,4-5,8-14H2,1H3
InChIKeyWCSLQMGAHQNVBR-UHFFFAOYSA-N
XLogP3.51
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.36
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[1-[(3-chlorophenyl)methyl]piperidine-3-carbonyl]piperazine-1-carboxylate
CID 43920591
(4-benzylpiperazin-1-yl)-[(3R)-1-[(2,6-dichlorophenyl)methyl]piperidin-3-yl]methanone
CID 93491661
[(3R)-1-[(2,6-dichlorophenyl)methyl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 93490177
1-[(2,6-dichlorophenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 43918333
1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidine-3-carbonyl]piperidine-4-carboxamide
CID 43923255
(3S)-1-[(2-chloro-6-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 24905028
(3R)-1-[(2,6-dichlorophenyl)methyl]-N-propan-2-ylpiperidine-3-carboxamide
CID 93490056
(3R)-1-[(2,6-dichlorophenyl)methyl]-N-[(2R)-pentan-2-yl]piperidine-3-carboxamide
CID 93492247
ethyl 4-[(3S)-1-methylpiperidine-3-carbonyl]piperazine-1-carboxylate
CID 96588659
ethyl 4-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-1-ium-4-carbonyl]piperazine-1-carboxylate
CID 7317075
(3R)-N-tert-butyl-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 93490092
ethyl 4-[(3R)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate
CID 98670288

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[(2,6-dichlorophenyl)methyl]piperidine-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-[(2,6-dichlorophenyl)methyl]piperidine-3-carbonyl]piperazine-1-carboxylate (CID 43920595) is ethyl 4-[1-[(2,6-dichlorophenyl)methyl]piperidine-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-[(2,6-dichlorophenyl)methyl]piperidine-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-[(2,6-dichlorophenyl)methyl]piperidine-3-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C2CCCN(Cc3c(Cl)cccc3Cl)C2)CC1.
What is the InChIKey of ethyl 4-[1-[(2,6-dichlorophenyl)methyl]piperidine-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is WCSLQMGAHQNVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27Cl2N3O3/c1-2-28-20(27)25-11-9-24(10-12-25)19(26)15-5-4-8-23(13-15)14-16-17(21)6-3-7-18(16)22/h3,6-7,15H,2,4-5,8-14H2,1H3.
What are the key properties of ethyl 4-[1-[(2,6-dichlorophenyl)methyl]piperidine-3-carbonyl]piperazine-1-carboxylate?
ethyl 4-[1-[(2,6-dichlorophenyl)methyl]piperidine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 428.36 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[(2,6-dichlorophenyl)methyl]piperidine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 43920595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).