1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-3-ethylurea

C21H32Cl2N4O — CID 11441732

IUPAC1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-3-ethylurea
SMILESCCNC(=O)NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIInChI=1S/C21H32Cl2N4O/c1-2-24-21(28)25-17-8-6-16(7-9-17)10-11-26-12-14-27(15-13-26)19-5-3-4-18(22)20(19)23/h3-5,16-17H,2,6-15H2,1H3,(H2,24,25,28)
InChIKeyQNTHRQYZEIGUHC-UHFFFAOYSA-N
MW427.42 g/mol
LogP4.38
Rot. Bonds6

About 1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-3-ethylurea

1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-3-ethylurea (PubChem CID 11441732) has the molecular formula C21H32Cl2N4O and a molecular weight of 427.42 g/mol. Its IUPAC name is 1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-3-ethylurea.

Molecular Properties

Compound Name1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-3-ethylurea
PubChem CID11441732
Molecular FormulaC21H32Cl2N4O
Molecular Weight427.42 g/mol
Exact Mass426.20
IUPAC Name1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-3-ethylurea
SMILESCCNC(=O)NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIInChI=1S/C21H32Cl2N4O/c1-2-24-21(28)25-17-8-6-16(7-9-17)10-11-26-12-14-27(15-13-26)19-5-3-4-18(22)20(19)23/h3-5,16-17H,2,6-15H2,1H3,(H2,24,25,28)
InChIKeyQNTHRQYZEIGUHC-UHFFFAOYSA-N
XLogP4.38
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-3-ethylurea?
The IUPAC name of 1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-3-ethylurea (CID 11441732) is 1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-3-ethylurea.
What is the SMILES notation for 1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-3-ethylurea?
The canonical SMILES for 1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-3-ethylurea is CCNC(=O)NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1.
What is the InChIKey of 1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-3-ethylurea?
The InChIKey is QNTHRQYZEIGUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32Cl2N4O/c1-2-24-21(28)25-17-8-6-16(7-9-17)10-11-26-12-14-27(15-13-26)19-5-3-4-18(22)20(19)23/h3-5,16-17H,2,6-15H2,1H3,(H2,24,25,28).
What are the key properties of 1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-3-ethylurea?
1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-3-ethylurea has a molecular weight of 427.42 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-3-ethylurea is sourced from PubChem (CID 11441732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).