[[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-(dimethylcarbamoyl)amino] formate;hydrochloride

C22H33Cl3N4O3 — CID 87209071

IUPAC[[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-(dimethylcarbamoyl)amino] formate;hydrochloride
SMILESCN(C)C(=O)N(OC=O)C1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1.Cl
InChIInChI=1S/C22H32Cl2N4O3.ClH/c1-25(2)22(30)28(31-16-29)18-8-6-17(7-9-18)10-11-26-12-14-27(15-13-26)20-5-3-4-19(23)21(20)24;/h3-5,16-18H,6-15H2,1-2H3;1H
InChIKeyPEUFCTSJAJHRHE-UHFFFAOYSA-N
MW507.89 g/mol
LogP4.56
Rot. Bonds7

About [[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-(dimethylcarbamoyl)amino] formate;hydrochloride

[[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-(dimethylcarbamoyl)amino] formate;hydrochloride (PubChem CID 87209071) has the molecular formula C22H33Cl3N4O3 and a molecular weight of 507.89 g/mol. Its IUPAC name is [[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-(dimethylcarbamoyl)amino] formate;hydrochloride.

Molecular Properties

Compound Name[[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-(dimethylcarbamoyl)amino] formate;hydrochloride
PubChem CID87209071
Molecular FormulaC22H33Cl3N4O3
Molecular Weight507.89 g/mol
Exact Mass506.16
IUPAC Name[[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-(dimethylcarbamoyl)amino] formate;hydrochloride
SMILESCN(C)C(=O)N(OC=O)C1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1.Cl
InChIInChI=1S/C22H32Cl2N4O3.ClH/c1-25(2)22(30)28(31-16-29)18-8-6-17(7-9-18)10-11-26-12-14-27(15-13-26)20-5-3-4-19(23)21(20)24;/h3-5,16-18H,6-15H2,1-2H3;1H
InChIKeyPEUFCTSJAJHRHE-UHFFFAOYSA-N
XLogP4.56
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.89
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-(dimethylcarbamoyl)amino] formate;hydrochloride with MolForge

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Related Compounds

2-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-N,N-dimethylacetamide;hydrochloride
CID 158018409
1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]piperidin-1-yl]propan-2-one;dihydrochloride
CID 141198642
N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2-methylpropanamide;hydrochloride
CID 162319855
ethyl N-[[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-sulfanylcarbamoyl]carbamate
CID 87522709
4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylic acid
CID 142773095
[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]urea
CID 11200383
1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]piperidin-1-yl]cyclohexane-1-carbaldehyde
CID 175084902
1-(2,3-dichlorophenyl)-4-(2-piperidin-4-ylethyl)piperazine
CID 68811205
1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]pyrazole-4-carboxylic acid
CID 156704370
[[[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]amino]-hydroxymethylidene]-dimethylazanium
CID 139031870
3-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]-1-ethyl-1-methylurea
CID 154663105
N-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]formamide
CID 155034838

Frequently Asked Questions

What is the IUPAC name of [[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-(dimethylcarbamoyl)amino] formate;hydrochloride?
The IUPAC name of [[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-(dimethylcarbamoyl)amino] formate;hydrochloride (CID 87209071) is [[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-(dimethylcarbamoyl)amino] formate;hydrochloride.
What is the SMILES notation for [[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-(dimethylcarbamoyl)amino] formate;hydrochloride?
The canonical SMILES for [[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-(dimethylcarbamoyl)amino] formate;hydrochloride is CN(C)C(=O)N(OC=O)C1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1.Cl.
What is the InChIKey of [[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-(dimethylcarbamoyl)amino] formate;hydrochloride?
The InChIKey is PEUFCTSJAJHRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32Cl2N4O3.ClH/c1-25(2)22(30)28(31-16-29)18-8-6-17(7-9-18)10-11-26-12-14-27(15-13-26)20-5-3-4-19(23)21(20)24;/h3-5,16-18H,6-15H2,1-2H3;1H.
What are the key properties of [[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-(dimethylcarbamoyl)amino] formate;hydrochloride?
[[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-(dimethylcarbamoyl)amino] formate;hydrochloride has a molecular weight of 507.89 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-(dimethylcarbamoyl)amino] formate;hydrochloride is sourced from PubChem (CID 87209071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).