1-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-3-(3-phenylbutan-2-yl)urea

C20H27N3O2 — CID 111795206

IUPAC1-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-3-(3-phenylbutan-2-yl)urea
SMILESCC(NC(=O)NCC(CO)Cc1ccccn1)C(C)c1ccccc1
InChIInChI=1S/C20H27N3O2/c1-15(18-8-4-3-5-9-18)16(2)23-20(25)22-13-17(14-24)12-19-10-6-7-11-21-19/h3-11,15-17,24H,12-14H2,1-2H3,(H2,22,23,25)
InChIKeyXWPGXYYFWHEDMS-UHFFFAOYSA-N
MW341.45 g/mol
LogP2.72
Rot. Bonds8

About 1-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-3-(3-phenylbutan-2-yl)urea

1-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-3-(3-phenylbutan-2-yl)urea (PubChem CID 111795206) has the molecular formula C20H27N3O2 and a molecular weight of 341.45 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-3-(3-phenylbutan-2-yl)urea.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-3-(3-phenylbutan-2-yl)urea
PubChem CID111795206
Molecular FormulaC20H27N3O2
Molecular Weight341.45 g/mol
Exact Mass341.21
IUPAC Name1-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-3-(3-phenylbutan-2-yl)urea
SMILESCC(NC(=O)NCC(CO)Cc1ccccn1)C(C)c1ccccc1
InChIInChI=1S/C20H27N3O2/c1-15(18-8-4-3-5-9-18)16(2)23-20(25)22-13-17(14-24)12-19-10-6-7-11-21-19/h3-11,15-17,24H,12-14H2,1-2H3,(H2,22,23,25)
InChIKeyXWPGXYYFWHEDMS-UHFFFAOYSA-N
XLogP2.72
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-3-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]urea
CID 111793371
1-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-3-(2-thiophen-3-ylpropyl)urea
CID 111795197
N-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-2-phenylsulfanylacetamide
CID 111784465
1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-yl]-3-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]urea
CID 111795023
N-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-3-methoxypropanamide
CID 111784780
N-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-2-(2-methylphenyl)acetamide
CID 111784444
1-(2,3-difluorophenyl)-3-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]urea
CID 111840646
1-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea
CID 111794675
3-cyclopentyl-N-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-2-methylpropanamide
CID 111784848
1-[2-(4-fluorophenyl)ethyl]-3-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]urea
CID 111793440
4-bromo-N-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]benzamide
CID 71862079
N-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-1-methylcycloheptane-1-carboxamide
CID 110027805

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-3-(3-phenylbutan-2-yl)urea?
The IUPAC name of 1-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-3-(3-phenylbutan-2-yl)urea (CID 111795206) is 1-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-3-(3-phenylbutan-2-yl)urea.
What is the SMILES notation for 1-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-3-(3-phenylbutan-2-yl)urea?
The canonical SMILES for 1-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-3-(3-phenylbutan-2-yl)urea is CC(NC(=O)NCC(CO)Cc1ccccn1)C(C)c1ccccc1.
What is the InChIKey of 1-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-3-(3-phenylbutan-2-yl)urea?
The InChIKey is XWPGXYYFWHEDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-15(18-8-4-3-5-9-18)16(2)23-20(25)22-13-17(14-24)12-19-10-6-7-11-21-19/h3-11,15-17,24H,12-14H2,1-2H3,(H2,22,23,25).
What are the key properties of 1-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-3-(3-phenylbutan-2-yl)urea?
1-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-3-(3-phenylbutan-2-yl)urea has a molecular weight of 341.45 g/mol, XLogP of 2.72, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-3-(3-phenylbutan-2-yl)urea is sourced from PubChem (CID 111795206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).