methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(3,6-dihydro-2H-pyridin-1-ylmethyl)piperazine-1-carboxylate

C20H25Cl2N3O3 — CID 15645974

IUPACmethyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(3,6-dihydro-2H-pyridin-1-ylmethyl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CC=CCC2)C1
InChIInChI=1S/C20H25Cl2N3O3/c1-28-20(27)24-9-10-25(16(14-24)13-23-7-3-2-4-8-23)19(26)12-15-5-6-17(21)18(22)11-15/h2-3,5-6,11,16H,4,7-10,12-14H2,1H3
InChIKeyNKZSMSGDVPNCJH-UHFFFAOYSA-N
MW426.34 g/mol
LogP3.08
Rot. Bonds4

About methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(3,6-dihydro-2H-pyridin-1-ylmethyl)piperazine-1-carboxylate

methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(3,6-dihydro-2H-pyridin-1-ylmethyl)piperazine-1-carboxylate (PubChem CID 15645974) has the molecular formula C20H25Cl2N3O3 and a molecular weight of 426.34 g/mol. Its IUPAC name is methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(3,6-dihydro-2H-pyridin-1-ylmethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(3,6-dihydro-2H-pyridin-1-ylmethyl)piperazine-1-carboxylate
PubChem CID15645974
Molecular FormulaC20H25Cl2N3O3
Molecular Weight426.34 g/mol
Exact Mass425.13
IUPAC Namemethyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(3,6-dihydro-2H-pyridin-1-ylmethyl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CC=CCC2)C1
InChIInChI=1S/C20H25Cl2N3O3/c1-28-20(27)24-9-10-25(16(14-24)13-23-7-3-2-4-8-23)19(26)12-15-5-6-17(21)18(22)11-15/h2-3,5-6,11,16H,4,7-10,12-14H2,1H3
InChIKeyNKZSMSGDVPNCJH-UHFFFAOYSA-N
XLogP3.08
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.34
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(3,6-dihydro-2H-pyridin-1-ylmethyl)piperazine-1-carboxylate with MolForge

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Related Compounds

rel-3,4-Dichloro-N-methyl-N-((1R,2R)-2-(1-pyrrolidinyl)cyclohexyl)benzeneacetamide
CID 3036289
4-((3,4-Dichlorophenyl)acetyl)-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylic acid methyl ester
CID 3505
3,4-Dichloro-N-methyl-N-(2-(1-pyrrolidinyl)cyclohexyl)benzeneacetamide
CID 5619
2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 3082718
1-Piperazinecarboxylic acid, 4-(2-(3,4-dichlorophenyl)acetyl)-3-(1-pyrrolidinylmethyl)-, methyl ester, (2E)-2-butenedioate (1:1)
CID 6442840
GR-103545
CID 6603856
2-(3,4-dichlorophenyl)-N-methyl-N-[(1S,2S)-2-(1-pyrrolidinyl)cyclohexyl]acetamide
CID 6604724
GR 94839
CID 131626
Lpk-26
CID 10043746
BRL 52537 hydrochloride
CID 11315337
1-[(3S)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[(1S)-1-pyrrolidin-1-ylethyl]piperazin-1-yl]propan-1-one
CID 10342393
(S)-methyl 4-(2-(3,4-dichlorophenyl)acetyl)-3-((S)-1-(pyrrolidin-1-yl)ethyl)piperazine-1-carboxylate
CID 11069974

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(3,6-dihydro-2H-pyridin-1-ylmethyl)piperazine-1-carboxylate?
The IUPAC name of methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(3,6-dihydro-2H-pyridin-1-ylmethyl)piperazine-1-carboxylate (CID 15645974) is methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(3,6-dihydro-2H-pyridin-1-ylmethyl)piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(3,6-dihydro-2H-pyridin-1-ylmethyl)piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(3,6-dihydro-2H-pyridin-1-ylmethyl)piperazine-1-carboxylate is COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CC=CCC2)C1.
What is the InChIKey of methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(3,6-dihydro-2H-pyridin-1-ylmethyl)piperazine-1-carboxylate?
The InChIKey is NKZSMSGDVPNCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl2N3O3/c1-28-20(27)24-9-10-25(16(14-24)13-23-7-3-2-4-8-23)19(26)12-15-5-6-17(21)18(22)11-15/h2-3,5-6,11,16H,4,7-10,12-14H2,1H3.
What are the key properties of methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(3,6-dihydro-2H-pyridin-1-ylmethyl)piperazine-1-carboxylate?
methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(3,6-dihydro-2H-pyridin-1-ylmethyl)piperazine-1-carboxylate has a molecular weight of 426.34 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(3,6-dihydro-2H-pyridin-1-ylmethyl)piperazine-1-carboxylate is sourced from PubChem (CID 15645974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).