1-(4-hydroxyphenyl)-3-(pyrrolidin-2-ylmethyl)urea

C12H17N3O2 — CID 117235796

IUPAC1-(4-hydroxyphenyl)-3-(pyrrolidin-2-ylmethyl)urea
SMILESO=C(NCC1CCCN1)Nc1ccc(O)cc1
InChIInChI=1S/C12H17N3O2/c16-11-5-3-9(4-6-11)15-12(17)14-8-10-2-1-7-13-10/h3-6,10,13,16H,1-2,7-8H2,(H2,14,15,17)
InChIKeyIRYSACYILUEBHQ-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.27
Rot. Bonds3

About 1-(4-hydroxyphenyl)-3-(pyrrolidin-2-ylmethyl)urea

1-(4-hydroxyphenyl)-3-(pyrrolidin-2-ylmethyl)urea (PubChem CID 117235796) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 1-(4-hydroxyphenyl)-3-(pyrrolidin-2-ylmethyl)urea.

Molecular Properties

Compound Name1-(4-hydroxyphenyl)-3-(pyrrolidin-2-ylmethyl)urea
PubChem CID117235796
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name1-(4-hydroxyphenyl)-3-(pyrrolidin-2-ylmethyl)urea
SMILESO=C(NCC1CCCN1)Nc1ccc(O)cc1
InChIInChI=1S/C12H17N3O2/c16-11-5-3-9(4-6-11)15-12(17)14-8-10-2-1-7-13-10/h3-6,10,13,16H,1-2,7-8H2,(H2,14,15,17)
InChIKeyIRYSACYILUEBHQ-UHFFFAOYSA-N
XLogP1.27
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 ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(cyclopropylmethyl)-3-(4-hydroxyphenyl)urea
CID 67194486
1-(cyclohexylmethyl)-3-(4-hydroxyphenyl)urea
CID 108902801
1-(4-chlorophenyl)-3-[2-[(2S)-pyrrolidin-2-yl]ethyl]urea
CID 104972330
1-(azepan-2-ylmethyl)-3-(4-fluoro-3-methylphenyl)urea
CID 118778659
4-benzamido-N-(pyrrolidin-2-ylmethyl)benzamide
CID 119513146
methyl 3-[[(2S)-pyrrolidin-2-yl]methylcarbamoylamino]benzoate;hydrochloride
CID 154900818
[4-(pyrrolidin-2-ylmethylamino)phenyl]urea
CID 106637716
2-methyl-2-(phenylcarbamoylamino)-N-(pyrrolidin-2-ylmethyl)propanamide
CID 119514832
1-(2-methoxyphenyl)-3-(pyrrolidin-2-ylmethyl)urea
CID 62539868
N-propyl-4-[2-[(2S)-pyrrolidin-2-yl]ethylcarbamoylamino]benzamide
CID 118781403
1-[(3-ethylpiperidin-2-yl)methyl]-3-(4-methylphenyl)urea
CID 82733939
1-(4-hydroxyphenyl)-2-pyrrolidin-2-ylethanone
CID 71390578

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxyphenyl)-3-(pyrrolidin-2-ylmethyl)urea?
The IUPAC name of 1-(4-hydroxyphenyl)-3-(pyrrolidin-2-ylmethyl)urea (CID 117235796) is 1-(4-hydroxyphenyl)-3-(pyrrolidin-2-ylmethyl)urea.
What is the SMILES notation for 1-(4-hydroxyphenyl)-3-(pyrrolidin-2-ylmethyl)urea?
The canonical SMILES for 1-(4-hydroxyphenyl)-3-(pyrrolidin-2-ylmethyl)urea is O=C(NCC1CCCN1)Nc1ccc(O)cc1.
What is the InChIKey of 1-(4-hydroxyphenyl)-3-(pyrrolidin-2-ylmethyl)urea?
The InChIKey is IRYSACYILUEBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c16-11-5-3-9(4-6-11)15-12(17)14-8-10-2-1-7-13-10/h3-6,10,13,16H,1-2,7-8H2,(H2,14,15,17).
What are the key properties of 1-(4-hydroxyphenyl)-3-(pyrrolidin-2-ylmethyl)urea?
1-(4-hydroxyphenyl)-3-(pyrrolidin-2-ylmethyl)urea has a molecular weight of 235.29 g/mol, XLogP of 1.27, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxyphenyl)-3-(pyrrolidin-2-ylmethyl)urea is sourced from PubChem (CID 117235796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).