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

C19H28Cl2N4O — CID 70681460

IUPAC[4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]urea
SMILESNC(=O)NC1CCC(CCN2CCN(c3ccc(Cl)c(Cl)c3)CC2)CC1
InChIInChI=1S/C19H28Cl2N4O/c20-17-6-5-16(13-18(17)21)25-11-9-24(10-12-25)8-7-14-1-3-15(4-2-14)23-19(22)26/h5-6,13-15H,1-4,7-12H2,(H3,22,23,26)
InChIKeyPYTQKUTVNQGNKV-UHFFFAOYSA-N
MW399.37 g/mol
LogP3.73
Rot. Bonds5

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

[4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]urea (PubChem CID 70681460) has the molecular formula C19H28Cl2N4O and a molecular weight of 399.37 g/mol. Its IUPAC name is [4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]urea.

Molecular Properties

Compound Name[4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]urea
PubChem CID70681460
Molecular FormulaC19H28Cl2N4O
Molecular Weight399.37 g/mol
Exact Mass398.16
IUPAC Name[4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]urea
SMILESNC(=O)NC1CCC(CCN2CCN(c3ccc(Cl)c(Cl)c3)CC2)CC1
InChIInChI=1S/C19H28Cl2N4O/c20-17-6-5-16(13-18(17)21)25-11-9-24(10-12-25)8-7-14-1-3-15(4-2-14)23-19(22)26/h5-6,13-15H,1-4,7-12H2,(H3,22,23,26)
InChIKeyPYTQKUTVNQGNKV-UHFFFAOYSA-N
XLogP3.73
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]urea?
The IUPAC name of [4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]urea (CID 70681460) is [4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]urea.
What is the SMILES notation for [4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]urea?
The canonical SMILES for [4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]urea is NC(=O)NC1CCC(CCN2CCN(c3ccc(Cl)c(Cl)c3)CC2)CC1.
What is the InChIKey of [4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]urea?
The InChIKey is PYTQKUTVNQGNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28Cl2N4O/c20-17-6-5-16(13-18(17)21)25-11-9-24(10-12-25)8-7-14-1-3-15(4-2-14)23-19(22)26/h5-6,13-15H,1-4,7-12H2,(H3,22,23,26).
What are the key properties of [4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]urea?
[4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]urea has a molecular weight of 399.37 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]urea is sourced from PubChem (CID 70681460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).