1-(3-hydroxypropyl)-3-[1-(4-pyridin-3-ylphenyl)ethyl]urea

C17H21N3O2 — CID 111619428

IUPAC1-(3-hydroxypropyl)-3-[1-(4-pyridin-3-ylphenyl)ethyl]urea
SMILESCC(NC(=O)NCCCO)c1ccc(-c2cccnc2)cc1
InChIInChI=1S/C17H21N3O2/c1-13(20-17(22)19-10-3-11-21)14-5-7-15(8-6-14)16-4-2-9-18-12-16/h2,4-9,12-13,21H,3,10-11H2,1H3,(H2,19,20,22)
InChIKeyKMPAZOXFPPVGLJ-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.49
Rot. Bonds6

About 1-(3-hydroxypropyl)-3-[1-(4-pyridin-3-ylphenyl)ethyl]urea

1-(3-hydroxypropyl)-3-[1-(4-pyridin-3-ylphenyl)ethyl]urea (PubChem CID 111619428) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-3-[1-(4-pyridin-3-ylphenyl)ethyl]urea.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-3-[1-(4-pyridin-3-ylphenyl)ethyl]urea
PubChem CID111619428
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name1-(3-hydroxypropyl)-3-[1-(4-pyridin-3-ylphenyl)ethyl]urea
SMILESCC(NC(=O)NCCCO)c1ccc(-c2cccnc2)cc1
InChIInChI=1S/C17H21N3O2/c1-13(20-17(22)19-10-3-11-21)14-5-7-15(8-6-14)16-4-2-9-18-12-16/h2,4-9,12-13,21H,3,10-11H2,1H3,(H2,19,20,22)
InChIKeyKMPAZOXFPPVGLJ-UHFFFAOYSA-N
XLogP2.49
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.49
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-prop-2-ynyl-3-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]urea
CID 96524118
1-(1-hydroxy-4-methylpentan-3-yl)-3-[1-(4-pyridin-3-ylphenyl)ethyl]urea
CID 111619429
1-[(2S)-1-hydroxybutan-2-yl]-3-[(1R)-1-(4-pyridin-3-ylphenyl)ethyl]urea
CID 97096200
1-(2-methoxy-2-methylpropyl)-3-[(1R)-1-(4-pyridin-3-ylphenyl)ethyl]urea
CID 97020818
2-(methylamino)-N-[1-(4-pyridin-3-ylphenyl)ethyl]acetamide
CID 120704866
1-[1-(4-tert-butylphenyl)ethyl]-3-(3-hydroxypropyl)urea
CID 110901095
1-(1-methyl-2-oxo-3-pyridinyl)-3-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]urea
CID 97020819
1-(3-hydroxy-4-methylpentyl)-3-[1-(4-pyridin-4-ylphenyl)ethyl]urea
CID 111542837
1-[(1S)-1-phenylethyl]-3-[8-[[(1S)-1-phenylethyl]carbamoylamino]octyl]urea
CID 102519107
1-[(1R)-1-phenylethyl]-3-(pyridin-3-ylmethyl)urea
CID 9115545
1-(4-hydroxy-2-methylbutyl)-3-[1-(4-phenylphenyl)ethyl]urea
CID 111503985
2-methyl-3-(1-pyridin-3-ylethylcarbamoylamino)propanoic acid
CID 62670638

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-3-[1-(4-pyridin-3-ylphenyl)ethyl]urea?
The IUPAC name of 1-(3-hydroxypropyl)-3-[1-(4-pyridin-3-ylphenyl)ethyl]urea (CID 111619428) is 1-(3-hydroxypropyl)-3-[1-(4-pyridin-3-ylphenyl)ethyl]urea.
What is the SMILES notation for 1-(3-hydroxypropyl)-3-[1-(4-pyridin-3-ylphenyl)ethyl]urea?
The canonical SMILES for 1-(3-hydroxypropyl)-3-[1-(4-pyridin-3-ylphenyl)ethyl]urea is CC(NC(=O)NCCCO)c1ccc(-c2cccnc2)cc1.
What is the InChIKey of 1-(3-hydroxypropyl)-3-[1-(4-pyridin-3-ylphenyl)ethyl]urea?
The InChIKey is KMPAZOXFPPVGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-13(20-17(22)19-10-3-11-21)14-5-7-15(8-6-14)16-4-2-9-18-12-16/h2,4-9,12-13,21H,3,10-11H2,1H3,(H2,19,20,22).
What are the key properties of 1-(3-hydroxypropyl)-3-[1-(4-pyridin-3-ylphenyl)ethyl]urea?
1-(3-hydroxypropyl)-3-[1-(4-pyridin-3-ylphenyl)ethyl]urea has a molecular weight of 299.37 g/mol, XLogP of 2.49, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-3-[1-(4-pyridin-3-ylphenyl)ethyl]urea is sourced from PubChem (CID 111619428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).