1-(2,5-dichlorophenyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea

C14H20Cl2N2O2 — CID 111472690

IUPAC1-(2,5-dichlorophenyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea
SMILESCC(C)(CO)CCCNC(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C14H20Cl2N2O2/c1-14(2,9-19)6-3-7-17-13(20)18-12-8-10(15)4-5-11(12)16/h4-5,8,19H,3,6-7,9H2,1-2H3,(H2,17,18,20)
InChIKeyPSVUQLDSMNEMGE-UHFFFAOYSA-N
MW319.23 g/mol
LogP3.91
Rot. Bonds6

About 1-(2,5-dichlorophenyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea

1-(2,5-dichlorophenyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea (PubChem CID 111472690) has the molecular formula C14H20Cl2N2O2 and a molecular weight of 319.23 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea
PubChem CID111472690
Molecular FormulaC14H20Cl2N2O2
Molecular Weight319.23 g/mol
Exact Mass318.09
IUPAC Name1-(2,5-dichlorophenyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea
SMILESCC(C)(CO)CCCNC(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C14H20Cl2N2O2/c1-14(2,9-19)6-3-7-17-13(20)18-12-8-10(15)4-5-11(12)16/h4-5,8,19H,3,6-7,9H2,1-2H3,(H2,17,18,20)
InChIKeyPSVUQLDSMNEMGE-UHFFFAOYSA-N
XLogP3.91
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.23
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(5-hydroxy-4,4-dimethylpentyl)-3-[2-[(2-methylpropan-2-yl)oxy]phenyl]urea
CID 111474849
1-(5-hydroxy-4,4-dimethylpentyl)-3-(4-methylphenyl)urea
CID 111472686
1-(5-hydroxy-4,4-dimethylpentyl)-3-(4-propan-2-ylphenyl)urea
CID 111472850
N-(2,5-dichlorophenyl)-2,2-dimethyl-N'-pentylpropanediamide
CID 108966461
1-(2,5-dichlorophenyl)-3-(3-methyl-2-propan-2-ylbutyl)urea
CID 102916204
1-(2,5-dichlorophenyl)-3-(3-methyl-2-oxobutyl)urea
CID 64993936
4-chloro-3-(pentylcarbamoylamino)benzoic acid
CID 61181680
2-[[(2,5-dichlorophenyl)carbamoylamino]methyl]-3-methylbutanoic acid
CID 65219401
1-(2,5-dichlorophenyl)-3-[2-(3-methoxyphenoxy)ethyl]urea
CID 112971615
1-(2,5-dichlorophenyl)-3-(3-hydroxy-2,3-dimethylbutan-2-yl)urea
CID 103916783
1-(2,5-dichlorophenyl)-3-(2-hydroxybutyl)urea
CID 113492767
N-(2,5-dichlorophenyl)-2,2-dimethylbutanamide
CID 4629651

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea?
The IUPAC name of 1-(2,5-dichlorophenyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea (CID 111472690) is 1-(2,5-dichlorophenyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea.
What is the SMILES notation for 1-(2,5-dichlorophenyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea?
The canonical SMILES for 1-(2,5-dichlorophenyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea is CC(C)(CO)CCCNC(=O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of 1-(2,5-dichlorophenyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea?
The InChIKey is PSVUQLDSMNEMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl2N2O2/c1-14(2,9-19)6-3-7-17-13(20)18-12-8-10(15)4-5-11(12)16/h4-5,8,19H,3,6-7,9H2,1-2H3,(H2,17,18,20).
What are the key properties of 1-(2,5-dichlorophenyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea?
1-(2,5-dichlorophenyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea has a molecular weight of 319.23 g/mol, XLogP of 3.91, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea is sourced from PubChem (CID 111472690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).