3-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]-1-ethyl-1-methylurea

C20H30Cl2N4O — CID 154663105

IUPAC3-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]-1-ethyl-1-methylurea
SMILESCCN(C)C(=O)NC1CC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)C1
InChIInChI=1S/C20H30Cl2N4O/c1-3-24(2)20(27)23-16-13-15(14-16)7-8-25-9-11-26(12-10-25)18-6-4-5-17(21)19(18)22/h4-6,15-16H,3,7-14H2,1-2H3,(H,23,27)
InChIKeyVJPQYFGUIILABJ-UHFFFAOYSA-N
MW413.39 g/mol
LogP3.95
Rot. Bonds6

About 3-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]-1-ethyl-1-methylurea

3-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]-1-ethyl-1-methylurea (PubChem CID 154663105) has the molecular formula C20H30Cl2N4O and a molecular weight of 413.39 g/mol. Its IUPAC name is 3-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]-1-ethyl-1-methylurea.

Molecular Properties

Compound Name3-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]-1-ethyl-1-methylurea
PubChem CID154663105
Molecular FormulaC20H30Cl2N4O
Molecular Weight413.39 g/mol
Exact Mass412.18
IUPAC Name3-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]-1-ethyl-1-methylurea
SMILESCCN(C)C(=O)NC1CC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)C1
InChIInChI=1S/C20H30Cl2N4O/c1-3-24(2)20(27)23-16-13-15(14-16)7-8-25-9-11-26(12-10-25)18-6-4-5-17(21)19(18)22/h4-6,15-16H,3,7-14H2,1-2H3,(H,23,27)
InChIKeyVJPQYFGUIILABJ-UHFFFAOYSA-N
XLogP3.95
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]formamide
CID 155034838
acetic acid;N-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]-1,3-oxazole-2-carboxamide
CID 175513254
[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]urea
CID 11200383
N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2-methylpropanamide;hydrochloride
CID 162319855
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-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]acetamide
CID 59671452
4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylic acid
CID 142773095
1-cyclopropyl-3-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-1-methylcyclohexyl]urea
CID 156704203
[[[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]amino]-hydroxymethylidene]-dimethylazanium
CID 139031870
3-[4-[2-[(3S)-4-(2,3-dichlorophenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea
CID 156704364
ethyl N-[[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-sulfanylcarbamoyl]carbamate
CID 87522709

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]-1-ethyl-1-methylurea?
The IUPAC name of 3-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]-1-ethyl-1-methylurea (CID 154663105) is 3-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]-1-ethyl-1-methylurea.
What is the SMILES notation for 3-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]-1-ethyl-1-methylurea?
The canonical SMILES for 3-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]-1-ethyl-1-methylurea is CCN(C)C(=O)NC1CC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)C1.
What is the InChIKey of 3-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]-1-ethyl-1-methylurea?
The InChIKey is VJPQYFGUIILABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30Cl2N4O/c1-3-24(2)20(27)23-16-13-15(14-16)7-8-25-9-11-26(12-10-25)18-6-4-5-17(21)19(18)22/h4-6,15-16H,3,7-14H2,1-2H3,(H,23,27).
What are the key properties of 3-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]-1-ethyl-1-methylurea?
3-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]-1-ethyl-1-methylurea has a molecular weight of 413.39 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]-1-ethyl-1-methylurea is sourced from PubChem (CID 154663105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).