1-(2-hydroxyphenyl)-3-(pyrrolidin-3-ylmethyl)urea

C12H17N3O2 — CID 117235769

IUPAC1-(2-hydroxyphenyl)-3-(pyrrolidin-3-ylmethyl)urea
SMILESO=C(NCC1CCNC1)Nc1ccccc1O
InChIInChI=1S/C12H17N3O2/c16-11-4-2-1-3-10(11)15-12(17)14-8-9-5-6-13-7-9/h1-4,9,13,16H,5-8H2,(H2,14,15,17)
InChIKeyWVOCFPMVCJSWDJ-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.12
Rot. Bonds3

About 1-(2-hydroxyphenyl)-3-(pyrrolidin-3-ylmethyl)urea

1-(2-hydroxyphenyl)-3-(pyrrolidin-3-ylmethyl)urea (PubChem CID 117235769) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 1-(2-hydroxyphenyl)-3-(pyrrolidin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-(2-hydroxyphenyl)-3-(pyrrolidin-3-ylmethyl)urea
PubChem CID117235769
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name1-(2-hydroxyphenyl)-3-(pyrrolidin-3-ylmethyl)urea
SMILESO=C(NCC1CCNC1)Nc1ccccc1O
InChIInChI=1S/C12H17N3O2/c16-11-4-2-1-3-10(11)15-12(17)14-8-9-5-6-13-7-9/h1-4,9,13,16H,5-8H2,(H2,14,15,17)
InChIKeyWVOCFPMVCJSWDJ-UHFFFAOYSA-N
XLogP1.12
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-pyridin-2-yl-3-(pyrrolidin-3-ylmethyl)urea
CID 117235346
1-(4-methylphenyl)-3-(pyrrolidin-3-ylmethyl)urea
CID 80563054
1-(3,4-dichlorophenyl)-3-(pyrrolidin-3-ylmethyl)urea
CID 80563195
1-(2-chlorophenyl)-3-(1,4-oxazepan-6-ylmethyl)urea
CID 56885160
1-methyl-3-[[(3S)-pyrrolidin-3-yl]methyl]urea
CID 59006471
1-(furan-2-ylmethyl)-3-(pyrrolidin-3-ylmethyl)urea
CID 117235917
N-(piperidin-3-ylmethyl)-2-(propan-2-ylcarbamoylamino)benzamide
CID 119464217
3-(2-fluorophenyl)-N-(pyrrolidin-3-ylmethyl)propanamide
CID 115271910
1-(2-cyclohexylethyl)-3-(2-hydroxyphenyl)urea
CID 108888519
N-(pyrrolidin-3-ylmethyl)naphthalene-2-carboxamide
CID 80564611
1-(2,6-difluorophenyl)-3-(piperidin-3-ylmethyl)urea;hydrochloride
CID 165430548
1-(4-methylthiophen-3-yl)-3-(piperidin-3-ylmethyl)urea
CID 128753845

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyphenyl)-3-(pyrrolidin-3-ylmethyl)urea?
The IUPAC name of 1-(2-hydroxyphenyl)-3-(pyrrolidin-3-ylmethyl)urea (CID 117235769) is 1-(2-hydroxyphenyl)-3-(pyrrolidin-3-ylmethyl)urea.
What is the SMILES notation for 1-(2-hydroxyphenyl)-3-(pyrrolidin-3-ylmethyl)urea?
The canonical SMILES for 1-(2-hydroxyphenyl)-3-(pyrrolidin-3-ylmethyl)urea is O=C(NCC1CCNC1)Nc1ccccc1O.
What is the InChIKey of 1-(2-hydroxyphenyl)-3-(pyrrolidin-3-ylmethyl)urea?
The InChIKey is WVOCFPMVCJSWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c16-11-4-2-1-3-10(11)15-12(17)14-8-9-5-6-13-7-9/h1-4,9,13,16H,5-8H2,(H2,14,15,17).
What are the key properties of 1-(2-hydroxyphenyl)-3-(pyrrolidin-3-ylmethyl)urea?
1-(2-hydroxyphenyl)-3-(pyrrolidin-3-ylmethyl)urea has a molecular weight of 235.29 g/mol, XLogP of 1.12, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyphenyl)-3-(pyrrolidin-3-ylmethyl)urea is sourced from PubChem (CID 117235769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).