1-[[4-[4-(3-chlorophenyl)phenyl]-1-ethylpiperidin-4-yl]methyl]-3-(3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl)urea

C28H32Cl3N3O — CID 142179782

IUPAC1-[[4-[4-(3-chlorophenyl)phenyl]-1-ethylpiperidin-4-yl]methyl]-3-(3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl)urea
SMILESCCN1CCC(CNC(=O)NC2(C)C=C(Cl)C=C(Cl)C2)(c2ccc(-c3cccc(Cl)c3)cc2)CC1
InChIInChI=1S/C28H32Cl3N3O/c1-3-34-13-11-28(12-14-34,19-32-26(35)33-27(2)17-24(30)16-25(31)18-27)22-9-7-20(8-10-22)21-5-4-6-23(29)15-21/h4-10,15-17H,3,11-14,18-19H2,1-2H3,(H2,32,33,35)
InChIKeyLGHJYYLQIMIVHT-UHFFFAOYSA-N
MW532.94 g/mol
LogP7.07
Rot. Bonds6

About 1-[[4-[4-(3-chlorophenyl)phenyl]-1-ethylpiperidin-4-yl]methyl]-3-(3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl)urea

1-[[4-[4-(3-chlorophenyl)phenyl]-1-ethylpiperidin-4-yl]methyl]-3-(3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl)urea (PubChem CID 142179782) has the molecular formula C28H32Cl3N3O and a molecular weight of 532.94 g/mol. Its IUPAC name is 1-[[4-[4-(3-chlorophenyl)phenyl]-1-ethylpiperidin-4-yl]methyl]-3-(3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl)urea.

Molecular Properties

Compound Name1-[[4-[4-(3-chlorophenyl)phenyl]-1-ethylpiperidin-4-yl]methyl]-3-(3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl)urea
PubChem CID142179782
Molecular FormulaC28H32Cl3N3O
Molecular Weight532.94 g/mol
Exact Mass531.16
IUPAC Name1-[[4-[4-(3-chlorophenyl)phenyl]-1-ethylpiperidin-4-yl]methyl]-3-(3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl)urea
SMILESCCN1CCC(CNC(=O)NC2(C)C=C(Cl)C=C(Cl)C2)(c2ccc(-c3cccc(Cl)c3)cc2)CC1
InChIInChI=1S/C28H32Cl3N3O/c1-3-34-13-11-28(12-14-34,19-32-26(35)33-27(2)17-24(30)16-25(31)18-27)22-9-7-20(8-10-22)21-5-4-6-23(29)15-21/h4-10,15-17H,3,11-14,18-19H2,1-2H3,(H2,32,33,35)
InChIKeyLGHJYYLQIMIVHT-UHFFFAOYSA-N
XLogP7.07
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.94
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[[4-[4-(3-chlorophenyl)phenyl]-1-ethylpiperidin-4-yl]methyl]-3-(3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl)urea with MolForge

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Related Compounds

1-[[4-[4-(3-aminophenyl)phenyl]-1-(2-methylpropyl)piperidin-4-yl]methyl]-3-(3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl)urea
CID 142179792
1-[[4-[4-(3-cyanophenyl)phenyl]-1-(cyclopropylmethyl)piperidin-4-yl]methyl]-3-(3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl)urea
CID 142179817
1-[[4-[4-(3-chlorophenyl)phenyl]-1-propylpiperidin-4-yl]methyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
CID 20779410
1-[[4-[4-(3-chlorophenyl)phenyl]-1-propylpiperidin-4-yl]methyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 20779411
N-[3-[4-[1-butyl-4-[[(3,5-dichlorophenyl)carbamoylamino]methyl]piperidin-4-yl]phenyl]phenyl]acetamide
CID 70906778
1-[[4-[4-(3-chlorophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
CID 20779407
4-(3-chlorophenyl)-N-[[1-(4-methylphenyl)cyclopropyl]methyl]piperazine-1-carboxamide
CID 113214019
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111639689
N-[[1-(3-chlorophenyl)cyclopropyl]methyl]propanamide
CID 110441339
1-[[4-[4-(3-cyanophenyl)phenyl]piperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea
CID 70906882
1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-3-[2-(3-chlorophenyl)ethyl]urea
CID 113214484
1-[2-[4-(3-chlorophenyl)phenyl]acetyl]-2-methylazetidine-2-carboxylic acid
CID 70558650

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-(3-chlorophenyl)phenyl]-1-ethylpiperidin-4-yl]methyl]-3-(3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl)urea?
The IUPAC name of 1-[[4-[4-(3-chlorophenyl)phenyl]-1-ethylpiperidin-4-yl]methyl]-3-(3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl)urea (CID 142179782) is 1-[[4-[4-(3-chlorophenyl)phenyl]-1-ethylpiperidin-4-yl]methyl]-3-(3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl)urea.
What is the SMILES notation for 1-[[4-[4-(3-chlorophenyl)phenyl]-1-ethylpiperidin-4-yl]methyl]-3-(3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl)urea?
The canonical SMILES for 1-[[4-[4-(3-chlorophenyl)phenyl]-1-ethylpiperidin-4-yl]methyl]-3-(3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl)urea is CCN1CCC(CNC(=O)NC2(C)C=C(Cl)C=C(Cl)C2)(c2ccc(-c3cccc(Cl)c3)cc2)CC1.
What is the InChIKey of 1-[[4-[4-(3-chlorophenyl)phenyl]-1-ethylpiperidin-4-yl]methyl]-3-(3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl)urea?
The InChIKey is LGHJYYLQIMIVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl3N3O/c1-3-34-13-11-28(12-14-34,19-32-26(35)33-27(2)17-24(30)16-25(31)18-27)22-9-7-20(8-10-22)21-5-4-6-23(29)15-21/h4-10,15-17H,3,11-14,18-19H2,1-2H3,(H2,32,33,35).
What are the key properties of 1-[[4-[4-(3-chlorophenyl)phenyl]-1-ethylpiperidin-4-yl]methyl]-3-(3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl)urea?
1-[[4-[4-(3-chlorophenyl)phenyl]-1-ethylpiperidin-4-yl]methyl]-3-(3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl)urea has a molecular weight of 532.94 g/mol, XLogP of 7.07, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-(3-chlorophenyl)phenyl]-1-ethylpiperidin-4-yl]methyl]-3-(3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl)urea is sourced from PubChem (CID 142179782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).