1-(1-hydroxy-2-methylpentan-2-yl)-3-(2-pyrrolidin-1-ylphenyl)urea

C17H27N3O2 — CID 111754474

IUPAC1-(1-hydroxy-2-methylpentan-2-yl)-3-(2-pyrrolidin-1-ylphenyl)urea
SMILESCCCC(C)(CO)NC(=O)Nc1ccccc1N1CCCC1
InChIInChI=1S/C17H27N3O2/c1-3-10-17(2,13-21)19-16(22)18-14-8-4-5-9-15(14)20-11-6-7-12-20/h4-5,8-9,21H,3,6-7,10-13H2,1-2H3,(H2,18,19,22)
InChIKeyFJCQYDXVXCGBBR-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.96
Rot. Bonds6

About 1-(1-hydroxy-2-methylpentan-2-yl)-3-(2-pyrrolidin-1-ylphenyl)urea

1-(1-hydroxy-2-methylpentan-2-yl)-3-(2-pyrrolidin-1-ylphenyl)urea (PubChem CID 111754474) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 1-(1-hydroxy-2-methylpentan-2-yl)-3-(2-pyrrolidin-1-ylphenyl)urea.

Molecular Properties

Compound Name1-(1-hydroxy-2-methylpentan-2-yl)-3-(2-pyrrolidin-1-ylphenyl)urea
PubChem CID111754474
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name1-(1-hydroxy-2-methylpentan-2-yl)-3-(2-pyrrolidin-1-ylphenyl)urea
SMILESCCCC(C)(CO)NC(=O)Nc1ccccc1N1CCCC1
InChIInChI=1S/C17H27N3O2/c1-3-10-17(2,13-21)19-16(22)18-14-8-4-5-9-15(14)20-11-6-7-12-20/h4-5,8-9,21H,3,6-7,10-13H2,1-2H3,(H2,18,19,22)
InChIKeyFJCQYDXVXCGBBR-UHFFFAOYSA-N
XLogP2.96
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(hydroxymethyl)pentan-3-yl]-3-(2-piperidin-1-ylphenyl)urea
CID 111754331
1-(1-hydroxy-2-methylbutan-2-yl)-3-[2-(4-methylpiperazin-1-yl)phenyl]urea
CID 111630126
1-(4-hydroxy-2-methylbutan-2-yl)-3-(2-piperidin-1-ylphenyl)urea
CID 111754335
1-(2-tert-butylphenyl)-3-[(2R)-1-hydroxy-2-methylpentan-2-yl]urea
CID 95972895
1-propyl-3-(2-pyrrolidin-1-ylphenyl)urea
CID 47107994
1-[2-(azepan-1-yl)phenyl]-3-propylurea
CID 47201899
1-(1-hydroxy-2-methylpentan-2-yl)-3-(1-methyl-2-oxo-3-pyridinyl)urea
CID 111754914
1-(2,3-difluorophenyl)-3-(1-hydroxy-2-methylpentan-2-yl)urea
CID 111926195
1-hexyl-3-(2-pyrrolidin-1-ylphenyl)urea
CID 52594776
2-(tert-butylamino)-N-(2-piperidin-1-ylphenyl)acetamide
CID 78987037
2-methyl-N-(2-pyrrolidin-1-ylphenyl)pentanamide
CID 78792531
N-(2-piperidin-1-ylphenyl)propanamide
CID 960826

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-2-methylpentan-2-yl)-3-(2-pyrrolidin-1-ylphenyl)urea?
The IUPAC name of 1-(1-hydroxy-2-methylpentan-2-yl)-3-(2-pyrrolidin-1-ylphenyl)urea (CID 111754474) is 1-(1-hydroxy-2-methylpentan-2-yl)-3-(2-pyrrolidin-1-ylphenyl)urea.
What is the SMILES notation for 1-(1-hydroxy-2-methylpentan-2-yl)-3-(2-pyrrolidin-1-ylphenyl)urea?
The canonical SMILES for 1-(1-hydroxy-2-methylpentan-2-yl)-3-(2-pyrrolidin-1-ylphenyl)urea is CCCC(C)(CO)NC(=O)Nc1ccccc1N1CCCC1.
What is the InChIKey of 1-(1-hydroxy-2-methylpentan-2-yl)-3-(2-pyrrolidin-1-ylphenyl)urea?
The InChIKey is FJCQYDXVXCGBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-3-10-17(2,13-21)19-16(22)18-14-8-4-5-9-15(14)20-11-6-7-12-20/h4-5,8-9,21H,3,6-7,10-13H2,1-2H3,(H2,18,19,22).
What are the key properties of 1-(1-hydroxy-2-methylpentan-2-yl)-3-(2-pyrrolidin-1-ylphenyl)urea?
1-(1-hydroxy-2-methylpentan-2-yl)-3-(2-pyrrolidin-1-ylphenyl)urea has a molecular weight of 305.42 g/mol, XLogP of 2.96, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-2-methylpentan-2-yl)-3-(2-pyrrolidin-1-ylphenyl)urea is sourced from PubChem (CID 111754474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).