1-(2-hydroxy-2-phenylpropyl)-3-(4-pyrrolidin-1-ylbutyl)urea

C18H29N3O2 — CID 111334586

IUPAC1-(2-hydroxy-2-phenylpropyl)-3-(4-pyrrolidin-1-ylbutyl)urea
SMILESCC(O)(CNC(=O)NCCCCN1CCCC1)c1ccccc1
InChIInChI=1S/C18H29N3O2/c1-18(23,16-9-3-2-4-10-16)15-20-17(22)19-11-5-6-12-21-13-7-8-14-21/h2-4,9-10,23H,5-8,11-15H2,1H3,(H2,19,20,22)
InChIKeyNYHXJYUDMATLIJ-UHFFFAOYSA-N
MW319.45 g/mol
LogP2.07
Rot. Bonds8

About 1-(2-hydroxy-2-phenylpropyl)-3-(4-pyrrolidin-1-ylbutyl)urea

1-(2-hydroxy-2-phenylpropyl)-3-(4-pyrrolidin-1-ylbutyl)urea (PubChem CID 111334586) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 1-(2-hydroxy-2-phenylpropyl)-3-(4-pyrrolidin-1-ylbutyl)urea.

Molecular Properties

Compound Name1-(2-hydroxy-2-phenylpropyl)-3-(4-pyrrolidin-1-ylbutyl)urea
PubChem CID111334586
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name1-(2-hydroxy-2-phenylpropyl)-3-(4-pyrrolidin-1-ylbutyl)urea
SMILESCC(O)(CNC(=O)NCCCCN1CCCC1)c1ccccc1
InChIInChI=1S/C18H29N3O2/c1-18(23,16-9-3-2-4-10-16)15-20-17(22)19-11-5-6-12-21-13-7-8-14-21/h2-4,9-10,23H,5-8,11-15H2,1H3,(H2,19,20,22)
InChIKeyNYHXJYUDMATLIJ-UHFFFAOYSA-N
XLogP2.07
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.07
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-(2-hydroxy-2-phenylpropyl)-3-[4-(2-methylpiperidin-1-yl)butyl]urea
CID 111334587
N-(2-hydroxy-2-phenylpropyl)-4-(3-piperidin-1-ylpropoxy)benzamide
CID 90935627
2-amino-2-phenyl-N-(3-pyrrolidin-1-ylpropyl)propanamide;dihydrochloride
CID 120594845
1-(2-hydroxy-2-phenylpropyl)-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]urea
CID 111507885
1-(2-hydroxy-2-phenylpropyl)-3-[2-(N-methylanilino)ethyl]urea
CID 111335704
1-[2-(1-phenylethylamino)ethyl]-3-(3-piperidin-1-ylpropyl)urea
CID 143176399
2-(3-chlorophenyl)-2-methyl-N-(4-pyrrolidin-1-ylbutyl)propanamide
CID 110437684
N-[2-(4-pyrrolidin-1-ylbutylcarbamoylamino)ethyl]acetamide
CID 47239682
1-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[4-(2-oxo-1-pyridinyl)butyl]urea
CID 111455536
2-amino-N-(4-morpholin-4-ylbutyl)-2-phenylpropanamide;dihydrochloride
CID 120595503
1-pentyl-3-(6-piperidin-1-ylhexyl)urea
CID 58599050
1-cyclohexyl-3-(2-hydroxy-2-phenylpropyl)urea
CID 110664080

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2-phenylpropyl)-3-(4-pyrrolidin-1-ylbutyl)urea?
The IUPAC name of 1-(2-hydroxy-2-phenylpropyl)-3-(4-pyrrolidin-1-ylbutyl)urea (CID 111334586) is 1-(2-hydroxy-2-phenylpropyl)-3-(4-pyrrolidin-1-ylbutyl)urea.
What is the SMILES notation for 1-(2-hydroxy-2-phenylpropyl)-3-(4-pyrrolidin-1-ylbutyl)urea?
The canonical SMILES for 1-(2-hydroxy-2-phenylpropyl)-3-(4-pyrrolidin-1-ylbutyl)urea is CC(O)(CNC(=O)NCCCCN1CCCC1)c1ccccc1.
What is the InChIKey of 1-(2-hydroxy-2-phenylpropyl)-3-(4-pyrrolidin-1-ylbutyl)urea?
The InChIKey is NYHXJYUDMATLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-18(23,16-9-3-2-4-10-16)15-20-17(22)19-11-5-6-12-21-13-7-8-14-21/h2-4,9-10,23H,5-8,11-15H2,1H3,(H2,19,20,22).
What are the key properties of 1-(2-hydroxy-2-phenylpropyl)-3-(4-pyrrolidin-1-ylbutyl)urea?
1-(2-hydroxy-2-phenylpropyl)-3-(4-pyrrolidin-1-ylbutyl)urea has a molecular weight of 319.45 g/mol, XLogP of 2.07, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2-phenylpropyl)-3-(4-pyrrolidin-1-ylbutyl)urea is sourced from PubChem (CID 111334586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).