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

C23H36Cl2N4O — CID 11259580

IUPAC3-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-1,1-diethylurea
SMILESCCN(CC)C(=O)NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIInChI=1S/C23H36Cl2N4O/c1-3-28(4-2)23(30)26-19-10-8-18(9-11-19)12-13-27-14-16-29(17-15-27)21-7-5-6-20(24)22(21)25/h5-7,18-19H,3-4,8-17H2,1-2H3,(H,26,30)
InChIKeyCLYLEOXSUSFWBW-UHFFFAOYSA-N
MW455.47 g/mol
LogP5.12
Rot. Bonds7

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

3-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-1,1-diethylurea (PubChem CID 11259580) has the molecular formula C23H36Cl2N4O and a molecular weight of 455.47 g/mol. Its IUPAC name is 3-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-1,1-diethylurea.

Molecular Properties

Compound Name3-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-1,1-diethylurea
PubChem CID11259580
Molecular FormulaC23H36Cl2N4O
Molecular Weight455.47 g/mol
Exact Mass454.23
IUPAC Name3-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-1,1-diethylurea
SMILESCCN(CC)C(=O)NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIInChI=1S/C23H36Cl2N4O/c1-3-28(4-2)23(30)26-19-10-8-18(9-11-19)12-13-27-14-16-29(17-15-27)21-7-5-6-20(24)22(21)25/h5-7,18-19H,3-4,8-17H2,1-2H3,(H,26,30)
InChIKeyCLYLEOXSUSFWBW-UHFFFAOYSA-N
XLogP5.12
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.47
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-1,1-diethylurea?
The IUPAC name of 3-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-1,1-diethylurea (CID 11259580) is 3-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-1,1-diethylurea.
What is the SMILES notation for 3-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-1,1-diethylurea?
The canonical SMILES for 3-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-1,1-diethylurea is CCN(CC)C(=O)NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1.
What is the InChIKey of 3-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-1,1-diethylurea?
The InChIKey is CLYLEOXSUSFWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36Cl2N4O/c1-3-28(4-2)23(30)26-19-10-8-18(9-11-19)12-13-27-14-16-29(17-15-27)21-7-5-6-20(24)22(21)25/h5-7,18-19H,3-4,8-17H2,1-2H3,(H,26,30).
What are the key properties of 3-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-1,1-diethylurea?
3-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-1,1-diethylurea has a molecular weight of 455.47 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-1,1-diethylurea is sourced from PubChem (CID 11259580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).