1-benzyl-3-(3,5-dichloro-4-hydroxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea

C24H31Cl2N3O2 — CID 126711390

IUPAC1-benzyl-3-(3,5-dichloro-4-hydroxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2cc(Cl)c(O)c(Cl)c2)CC1
InChIInChI=1S/C24H31Cl2N3O2/c1-3-7-17(2)28-12-10-20(11-13-28)29(16-18-8-5-4-6-9-18)24(31)27-19-14-21(25)23(30)22(26)15-19/h4-6,8-9,14-15,17,20,30H,3,7,10-13,16H2,1-2H3,(H,27,31)
InChIKeyUAFMMOPGQGSQIL-UHFFFAOYSA-N
MW464.44 g/mol
LogP6.39
Rot. Bonds7

About 1-benzyl-3-(3,5-dichloro-4-hydroxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea

1-benzyl-3-(3,5-dichloro-4-hydroxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea (PubChem CID 126711390) has the molecular formula C24H31Cl2N3O2 and a molecular weight of 464.44 g/mol. Its IUPAC name is 1-benzyl-3-(3,5-dichloro-4-hydroxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-benzyl-3-(3,5-dichloro-4-hydroxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
PubChem CID126711390
Molecular FormulaC24H31Cl2N3O2
Molecular Weight464.44 g/mol
Exact Mass463.18
IUPAC Name1-benzyl-3-(3,5-dichloro-4-hydroxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2cc(Cl)c(O)c(Cl)c2)CC1
InChIInChI=1S/C24H31Cl2N3O2/c1-3-7-17(2)28-12-10-20(11-13-28)29(16-18-8-5-4-6-9-18)24(31)27-19-14-21(25)23(30)22(26)15-19/h4-6,8-9,14-15,17,20,30H,3,7,10-13,16H2,1-2H3,(H,27,31)
InChIKeyUAFMMOPGQGSQIL-UHFFFAOYSA-N
XLogP6.39
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.44
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-(3,5-dimethylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
CID 126711695
1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(3,4,5-trifluorophenyl)urea
CID 126711318
5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-chloro-N-hydroxybenzeneamine oxide
CID 126711311
1-benzyl-3-[4-chloro-3-[hydroxy(oxido)amino]phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea
CID 126711312
1-benzyl-3-[3-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea
CID 126711264
[5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-methylphenyl]azanium;methanol
CID 145278475
[5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-fluorophenyl] thiohypofluorite
CID 145278472
1-benzyl-3-(2,6-dimethylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
CID 126711188
1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(3-pyridin-4-yloxyphenyl)urea
CID 126711747
1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethoxy)phenyl]urea
CID 126711574
1-benzyl-3-(2-fluoro-4-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
CID 126711638
ethane;methyl 4-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-3-methylbenzoate
CID 145278452

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3,5-dichloro-4-hydroxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The IUPAC name of 1-benzyl-3-(3,5-dichloro-4-hydroxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea (CID 126711390) is 1-benzyl-3-(3,5-dichloro-4-hydroxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea.
What is the SMILES notation for 1-benzyl-3-(3,5-dichloro-4-hydroxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The canonical SMILES for 1-benzyl-3-(3,5-dichloro-4-hydroxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea is CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2cc(Cl)c(O)c(Cl)c2)CC1.
What is the InChIKey of 1-benzyl-3-(3,5-dichloro-4-hydroxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The InChIKey is UAFMMOPGQGSQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31Cl2N3O2/c1-3-7-17(2)28-12-10-20(11-13-28)29(16-18-8-5-4-6-9-18)24(31)27-19-14-21(25)23(30)22(26)15-19/h4-6,8-9,14-15,17,20,30H,3,7,10-13,16H2,1-2H3,(H,27,31).
What are the key properties of 1-benzyl-3-(3,5-dichloro-4-hydroxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea?
1-benzyl-3-(3,5-dichloro-4-hydroxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea has a molecular weight of 464.44 g/mol, XLogP of 6.39, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3,5-dichloro-4-hydroxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea is sourced from PubChem (CID 126711390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).