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

C20H27N3O2 — CID 111542837

IUPAC1-(3-hydroxy-4-methylpentyl)-3-[1-(4-pyridin-4-ylphenyl)ethyl]urea
SMILESCC(NC(=O)NCCC(O)C(C)C)c1ccc(-c2ccncc2)cc1
InChIInChI=1S/C20H27N3O2/c1-14(2)19(24)10-13-22-20(25)23-15(3)16-4-6-17(7-5-16)18-8-11-21-12-9-18/h4-9,11-12,14-15,19,24H,10,13H2,1-3H3,(H2,22,23,25)
InChIKeyMUGJWTMGUWPNMA-UHFFFAOYSA-N
MW341.46 g/mol
LogP3.52
Rot. Bonds7

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

1-(3-hydroxy-4-methylpentyl)-3-[1-(4-pyridin-4-ylphenyl)ethyl]urea (PubChem CID 111542837) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 1-(3-hydroxy-4-methylpentyl)-3-[1-(4-pyridin-4-ylphenyl)ethyl]urea.

Molecular Properties

Compound Name1-(3-hydroxy-4-methylpentyl)-3-[1-(4-pyridin-4-ylphenyl)ethyl]urea
PubChem CID111542837
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name1-(3-hydroxy-4-methylpentyl)-3-[1-(4-pyridin-4-ylphenyl)ethyl]urea
SMILESCC(NC(=O)NCCC(O)C(C)C)c1ccc(-c2ccncc2)cc1
InChIInChI=1S/C20H27N3O2/c1-14(2)19(24)10-13-22-20(25)23-15(3)16-4-6-17(7-5-16)18-8-11-21-12-9-18/h4-9,11-12,14-15,19,24H,10,13H2,1-3H3,(H2,22,23,25)
InChIKeyMUGJWTMGUWPNMA-UHFFFAOYSA-N
XLogP3.52
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-pyridin-4-ylethylcarbamoylamino)propanoic acid
CID 61198838
2-(methylamino)-N-[1-(4-pyridin-4-ylphenyl)ethyl]acetamide
CID 120704833
1-(2-oxo-2-piperidin-1-ylethyl)-3-[1-(4-pyridin-4-ylphenyl)ethyl]urea
CID 155949521
1-(3-hydroxypropyl)-3-[1-(4-pyridin-3-ylphenyl)ethyl]urea
CID 111619428
1-(2,2-dimethylpropyl)-3-(1-pyridin-4-ylethyl)urea
CID 110748297
3-[1-(4-pyridin-4-ylphenyl)ethylamino]propanoic acid
CID 139017053
1-(1,4-dihydroxy-4-phenylbutan-2-yl)-3-[1-(4-pyridin-4-ylphenyl)ethyl]urea
CID 166183660
1-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(3-hydroxy-4-methylpentyl)urea
CID 111506063
1-(3-hydroxybutyl)-3-[1-(4-propan-2-yloxyphenyl)ethyl]urea
CID 111337153
1-propan-2-yl-3-(1-pyridin-4-ylethyl)urea
CID 110748295
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[(1R)-1-pyridin-4-ylethyl]urea
CID 95300643
3-(ethylamino)-N-[(1R)-1-pyridin-4-ylethyl]propanamide
CID 81410608

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-4-methylpentyl)-3-[1-(4-pyridin-4-ylphenyl)ethyl]urea?
The IUPAC name of 1-(3-hydroxy-4-methylpentyl)-3-[1-(4-pyridin-4-ylphenyl)ethyl]urea (CID 111542837) is 1-(3-hydroxy-4-methylpentyl)-3-[1-(4-pyridin-4-ylphenyl)ethyl]urea.
What is the SMILES notation for 1-(3-hydroxy-4-methylpentyl)-3-[1-(4-pyridin-4-ylphenyl)ethyl]urea?
The canonical SMILES for 1-(3-hydroxy-4-methylpentyl)-3-[1-(4-pyridin-4-ylphenyl)ethyl]urea is CC(NC(=O)NCCC(O)C(C)C)c1ccc(-c2ccncc2)cc1.
What is the InChIKey of 1-(3-hydroxy-4-methylpentyl)-3-[1-(4-pyridin-4-ylphenyl)ethyl]urea?
The InChIKey is MUGJWTMGUWPNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-14(2)19(24)10-13-22-20(25)23-15(3)16-4-6-17(7-5-16)18-8-11-21-12-9-18/h4-9,11-12,14-15,19,24H,10,13H2,1-3H3,(H2,22,23,25).
What are the key properties of 1-(3-hydroxy-4-methylpentyl)-3-[1-(4-pyridin-4-ylphenyl)ethyl]urea?
1-(3-hydroxy-4-methylpentyl)-3-[1-(4-pyridin-4-ylphenyl)ethyl]urea has a molecular weight of 341.46 g/mol, XLogP of 3.52, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-4-methylpentyl)-3-[1-(4-pyridin-4-ylphenyl)ethyl]urea is sourced from PubChem (CID 111542837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).