1-tert-butyl-3-[4-[1-(2,3-dichlorophenyl)-1-piperazin-1-ylethyl]cyclohex-3-en-1-yl]urea

C23H34Cl2N4O — CID 175603520

IUPAC1-tert-butyl-3-[4-[1-(2,3-dichlorophenyl)-1-piperazin-1-ylethyl]cyclohex-3-en-1-yl]urea
SMILESCC(C)(C)NC(=O)NC1CC=C(C(C)(c2cccc(Cl)c2Cl)N2CCNCC2)CC1
InChIInChI=1S/C23H34Cl2N4O/c1-22(2,3)28-21(30)27-17-10-8-16(9-11-17)23(4,29-14-12-26-13-15-29)18-6-5-7-19(24)20(18)25/h5-8,17,26H,9-15H2,1-4H3,(H2,27,28,30)
InChIKeyWOSXQWCAEQBPFO-UHFFFAOYSA-N
MW453.46 g/mol
LogP4.69
Rot. Bonds4

About 1-tert-butyl-3-[4-[1-(2,3-dichlorophenyl)-1-piperazin-1-ylethyl]cyclohex-3-en-1-yl]urea

1-tert-butyl-3-[4-[1-(2,3-dichlorophenyl)-1-piperazin-1-ylethyl]cyclohex-3-en-1-yl]urea (PubChem CID 175603520) has the molecular formula C23H34Cl2N4O and a molecular weight of 453.46 g/mol. Its IUPAC name is 1-tert-butyl-3-[4-[1-(2,3-dichlorophenyl)-1-piperazin-1-ylethyl]cyclohex-3-en-1-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[4-[1-(2,3-dichlorophenyl)-1-piperazin-1-ylethyl]cyclohex-3-en-1-yl]urea
PubChem CID175603520
Molecular FormulaC23H34Cl2N4O
Molecular Weight453.46 g/mol
Exact Mass452.21
IUPAC Name1-tert-butyl-3-[4-[1-(2,3-dichlorophenyl)-1-piperazin-1-ylethyl]cyclohex-3-en-1-yl]urea
SMILESCC(C)(C)NC(=O)NC1CC=C(C(C)(c2cccc(Cl)c2Cl)N2CCNCC2)CC1
InChIInChI=1S/C23H34Cl2N4O/c1-22(2,3)28-21(30)27-17-10-8-16(9-11-17)23(4,29-14-12-26-13-15-29)18-6-5-7-19(24)20(18)25/h5-8,17,26H,9-15H2,1-4H3,(H2,27,28,30)
InChIKeyWOSXQWCAEQBPFO-UHFFFAOYSA-N
XLogP4.69
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[4-[1-(2,3-dichlorophenyl)-1-piperazin-1-ylethyl]-4-fluorocyclohexyl]urea
CID 175603611
2-(2,3-dichlorophenyl)-2-piperazin-1-ylpropan-1-ol
CID 114079755
methyl 2-(2-chlorophenyl)-2-piperazin-1-ylpropanoate
CID 54895358
N-[4-[1-(2,3-dichlorophenyl)-1-piperazin-1-ylethyl]-1-methylcyclohexyl]furan-2-carboxamide
CID 175603646
1-(azetidin-3-yl)-3-tert-butylurea
CID 66186075
1-tert-butyl-3-(4-oxocyclohexyl)urea
CID 43652951
N-[4-[1-(2,3-dichlorophenyl)-1-piperazin-1-ylethyl]-2-fluorocyclohexyl]-N-methylpyrimidin-2-amine
CID 175603543
2,3-dichloro-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 79688100
1-tert-butyl-3-[1-[3-(dimethylamino)benzoyl]piperidin-4-yl]urea
CID 110821537
1-tert-butyl-3-(1-methyl-6-oxopiperidin-3-yl)urea
CID 115693464
N-tert-butylpiperazine-1-carboxamide;hydrochloride
CID 67462166
N-tert-butyl-2,6-dichlorobenzamide
CID 690474

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[4-[1-(2,3-dichlorophenyl)-1-piperazin-1-ylethyl]cyclohex-3-en-1-yl]urea?
The IUPAC name of 1-tert-butyl-3-[4-[1-(2,3-dichlorophenyl)-1-piperazin-1-ylethyl]cyclohex-3-en-1-yl]urea (CID 175603520) is 1-tert-butyl-3-[4-[1-(2,3-dichlorophenyl)-1-piperazin-1-ylethyl]cyclohex-3-en-1-yl]urea.
What is the SMILES notation for 1-tert-butyl-3-[4-[1-(2,3-dichlorophenyl)-1-piperazin-1-ylethyl]cyclohex-3-en-1-yl]urea?
The canonical SMILES for 1-tert-butyl-3-[4-[1-(2,3-dichlorophenyl)-1-piperazin-1-ylethyl]cyclohex-3-en-1-yl]urea is CC(C)(C)NC(=O)NC1CC=C(C(C)(c2cccc(Cl)c2Cl)N2CCNCC2)CC1.
What is the InChIKey of 1-tert-butyl-3-[4-[1-(2,3-dichlorophenyl)-1-piperazin-1-ylethyl]cyclohex-3-en-1-yl]urea?
The InChIKey is WOSXQWCAEQBPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34Cl2N4O/c1-22(2,3)28-21(30)27-17-10-8-16(9-11-17)23(4,29-14-12-26-13-15-29)18-6-5-7-19(24)20(18)25/h5-8,17,26H,9-15H2,1-4H3,(H2,27,28,30).
What are the key properties of 1-tert-butyl-3-[4-[1-(2,3-dichlorophenyl)-1-piperazin-1-ylethyl]cyclohex-3-en-1-yl]urea?
1-tert-butyl-3-[4-[1-(2,3-dichlorophenyl)-1-piperazin-1-ylethyl]cyclohex-3-en-1-yl]urea has a molecular weight of 453.46 g/mol, XLogP of 4.69, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[4-[1-(2,3-dichlorophenyl)-1-piperazin-1-ylethyl]cyclohex-3-en-1-yl]urea is sourced from PubChem (CID 175603520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).