1-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea

C16H24ClN3O2 — CID 111754895

IUPAC1-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea
SMILESCC(C)(CCO)NC(=O)Nc1ccc(N2CCCC2)c(Cl)c1
InChIInChI=1S/C16H24ClN3O2/c1-16(2,7-10-21)19-15(22)18-12-5-6-14(13(17)11-12)20-8-3-4-9-20/h5-6,11,21H,3-4,7-10H2,1-2H3,(H2,18,19,22)
InChIKeyFHMRPUYFPHUPDW-UHFFFAOYSA-N
MW325.84 g/mol
LogP3.22
Rot. Bonds5

About 1-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea

1-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea (PubChem CID 111754895) has the molecular formula C16H24ClN3O2 and a molecular weight of 325.84 g/mol. Its IUPAC name is 1-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea.

Molecular Properties

Compound Name1-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea
PubChem CID111754895
Molecular FormulaC16H24ClN3O2
Molecular Weight325.84 g/mol
Exact Mass325.16
IUPAC Name1-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea
SMILESCC(C)(CCO)NC(=O)Nc1ccc(N2CCCC2)c(Cl)c1
InChIInChI=1S/C16H24ClN3O2/c1-16(2,7-10-21)19-15(22)18-12-5-6-14(13(17)11-12)20-8-3-4-9-20/h5-6,11,21H,3-4,7-10H2,1-2H3,(H2,18,19,22)
InChIKeyFHMRPUYFPHUPDW-UHFFFAOYSA-N
XLogP3.22
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-(5-chloro-2-piperidin-1-ylphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea
CID 111925885
1-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-(2-hydroxyethyl)urea
CID 111426564
1-(4-hydroxy-2-methylbutan-2-yl)-3-(2-piperidin-1-ylphenyl)urea
CID 111754335
1-(3-chloro-4-piperidin-1-ylphenyl)-3-(3-hydroxypropyl)urea
CID 60611854
1-(3-chloro-4-propan-2-yloxyphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea
CID 111925980
N-(3-chloro-4-piperidin-1-ylphenyl)-2-methoxyacetamide
CID 47296916
(2S)-2-chloro-N-(3-chloro-4-pyrrolidin-1-ylphenyl)propanamide
CID 51670700
1-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-(1-methylpyrazol-3-yl)urea
CID 75456168
1-(4-tert-butylsulfanylphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea
CID 111754830
1-(3,5-dimethylphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea
CID 111754283
1-(3-chloro-4-piperidin-1-ylphenyl)-3-[(1S)-1-pyridin-4-ylethyl]urea
CID 95686874
1-(3-fluoro-4-methoxyphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea
CID 111754626

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea?
The IUPAC name of 1-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea (CID 111754895) is 1-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea.
What is the SMILES notation for 1-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea?
The canonical SMILES for 1-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea is CC(C)(CCO)NC(=O)Nc1ccc(N2CCCC2)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea?
The InChIKey is FHMRPUYFPHUPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3O2/c1-16(2,7-10-21)19-15(22)18-12-5-6-14(13(17)11-12)20-8-3-4-9-20/h5-6,11,21H,3-4,7-10H2,1-2H3,(H2,18,19,22).
What are the key properties of 1-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea?
1-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea has a molecular weight of 325.84 g/mol, XLogP of 3.22, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea is sourced from PubChem (CID 111754895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).