1-(3-chloro-2-propan-2-yloxyphenyl)-3-(3-hydroxypropyl)urea

C13H19ClN2O3 — CID 111427657

IUPAC1-(3-chloro-2-propan-2-yloxyphenyl)-3-(3-hydroxypropyl)urea
SMILESCC(C)Oc1c(Cl)cccc1NC(=O)NCCCO
InChIInChI=1S/C13H19ClN2O3/c1-9(2)19-12-10(14)5-3-6-11(12)16-13(18)15-7-4-8-17/h3,5-6,9,17H,4,7-8H2,1-2H3,(H2,15,16,18)
InChIKeyOTGOPZWXACXSHI-UHFFFAOYSA-N
MW286.76 g/mol
LogP2.63
Rot. Bonds6

About 1-(3-chloro-2-propan-2-yloxyphenyl)-3-(3-hydroxypropyl)urea

1-(3-chloro-2-propan-2-yloxyphenyl)-3-(3-hydroxypropyl)urea (PubChem CID 111427657) has the molecular formula C13H19ClN2O3 and a molecular weight of 286.76 g/mol. Its IUPAC name is 1-(3-chloro-2-propan-2-yloxyphenyl)-3-(3-hydroxypropyl)urea.

Molecular Properties

Compound Name1-(3-chloro-2-propan-2-yloxyphenyl)-3-(3-hydroxypropyl)urea
PubChem CID111427657
Molecular FormulaC13H19ClN2O3
Molecular Weight286.76 g/mol
Exact Mass286.11
IUPAC Name1-(3-chloro-2-propan-2-yloxyphenyl)-3-(3-hydroxypropyl)urea
SMILESCC(C)Oc1c(Cl)cccc1NC(=O)NCCCO
InChIInChI=1S/C13H19ClN2O3/c1-9(2)19-12-10(14)5-3-6-11(12)16-13(18)15-7-4-8-17/h3,5-6,9,17H,4,7-8H2,1-2H3,(H2,15,16,18)
InChIKeyOTGOPZWXACXSHI-UHFFFAOYSA-N
XLogP2.63
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-2-propan-2-yloxyphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111474895
1-(3-chloro-2-ethoxyphenyl)-3-(2-hydroxyethyl)urea
CID 47442366
1-(3-chloro-2-methylphenyl)-3-[3-(2-hydroxyethoxy)propyl]urea
CID 110020567
1-(3-hydroxypropyl)-3-(2-methylsulfanylphenyl)urea
CID 110890577
1-[3-chloro-2-(dimethylamino)phenyl]-3-(2-hydroxyethyl)urea
CID 110894267
1-butyl-3-(3-chloro-2-hydroxyphenyl)urea
CID 174595887
1-[3-chloro-2-(2-methoxyethoxy)phenyl]-3-[3-(N-methylanilino)propyl]urea
CID 60594806
1-[3-(2-chlorophenoxy)propyl]-3-naphthalen-1-ylurea
CID 108883534
4-[(2-propan-2-yloxyphenyl)carbamoylamino]butanoic acid
CID 28511787
1-(3-methoxypropyl)-3-(2-propan-2-yloxyphenyl)urea
CID 47221937
N'-(2,3-dichlorophenyl)-N-(3-hydroxypropyl)oxamide
CID 2266325
1-(3-chloro-2-methoxyphenyl)-3-(4-hydroxy-2-phenylbutyl)urea
CID 111453246

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-propan-2-yloxyphenyl)-3-(3-hydroxypropyl)urea?
The IUPAC name of 1-(3-chloro-2-propan-2-yloxyphenyl)-3-(3-hydroxypropyl)urea (CID 111427657) is 1-(3-chloro-2-propan-2-yloxyphenyl)-3-(3-hydroxypropyl)urea.
What is the SMILES notation for 1-(3-chloro-2-propan-2-yloxyphenyl)-3-(3-hydroxypropyl)urea?
The canonical SMILES for 1-(3-chloro-2-propan-2-yloxyphenyl)-3-(3-hydroxypropyl)urea is CC(C)Oc1c(Cl)cccc1NC(=O)NCCCO.
What is the InChIKey of 1-(3-chloro-2-propan-2-yloxyphenyl)-3-(3-hydroxypropyl)urea?
The InChIKey is OTGOPZWXACXSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O3/c1-9(2)19-12-10(14)5-3-6-11(12)16-13(18)15-7-4-8-17/h3,5-6,9,17H,4,7-8H2,1-2H3,(H2,15,16,18).
What are the key properties of 1-(3-chloro-2-propan-2-yloxyphenyl)-3-(3-hydroxypropyl)urea?
1-(3-chloro-2-propan-2-yloxyphenyl)-3-(3-hydroxypropyl)urea has a molecular weight of 286.76 g/mol, XLogP of 2.63, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-propan-2-yloxyphenyl)-3-(3-hydroxypropyl)urea is sourced from PubChem (CID 111427657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).