1-[(2S)-1-hydroxybutan-2-yl]-3-[(1R)-1-(4-pyridin-3-ylphenyl)ethyl]urea

C18H23N3O2 — CID 97096200

IUPAC1-[(2S)-1-hydroxybutan-2-yl]-3-[(1R)-1-(4-pyridin-3-ylphenyl)ethyl]urea
SMILESCC[C@@H](CO)NC(=O)N[C@H](C)c1ccc(-c2cccnc2)cc1
InChIInChI=1S/C18H23N3O2/c1-3-17(12-22)21-18(23)20-13(2)14-6-8-15(9-7-14)16-5-4-10-19-11-16/h4-11,13,17,22H,3,12H2,1-2H3,(H2,20,21,23)/t13-,17+/m1/s1
InChIKeyLGHVYZXBQIVUFX-DYVFJYSZSA-N
MW313.40 g/mol
LogP2.88
Rot. Bonds6

About 1-[(2S)-1-hydroxybutan-2-yl]-3-[(1R)-1-(4-pyridin-3-ylphenyl)ethyl]urea

1-[(2S)-1-hydroxybutan-2-yl]-3-[(1R)-1-(4-pyridin-3-ylphenyl)ethyl]urea (PubChem CID 97096200) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 1-[(2S)-1-hydroxybutan-2-yl]-3-[(1R)-1-(4-pyridin-3-ylphenyl)ethyl]urea.

Molecular Properties

Compound Name1-[(2S)-1-hydroxybutan-2-yl]-3-[(1R)-1-(4-pyridin-3-ylphenyl)ethyl]urea
PubChem CID97096200
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name1-[(2S)-1-hydroxybutan-2-yl]-3-[(1R)-1-(4-pyridin-3-ylphenyl)ethyl]urea
SMILESCC[C@@H](CO)NC(=O)N[C@H](C)c1ccc(-c2cccnc2)cc1
InChIInChI=1S/C18H23N3O2/c1-3-17(12-22)21-18(23)20-13(2)14-6-8-15(9-7-14)16-5-4-10-19-11-16/h4-11,13,17,22H,3,12H2,1-2H3,(H2,20,21,23)/t13-,17+/m1/s1
InChIKeyLGHVYZXBQIVUFX-DYVFJYSZSA-N
XLogP2.88
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[(2S)-1-hydroxybutan-2-yl]-3-[(1R)-1-(4-pyridin-3-ylphenyl)ethyl]urea with MolForge

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Related Compounds

1-(1-hydroxy-4-methylpentan-3-yl)-3-[1-(4-pyridin-3-ylphenyl)ethyl]urea
CID 111619429
1-(1-hydroxybutan-2-yl)-3-[1-(4-methylphenyl)ethyl]urea
CID 110901106
1-(3-hydroxypropyl)-3-[1-(4-pyridin-3-ylphenyl)ethyl]urea
CID 111619428
1-prop-2-ynyl-3-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]urea
CID 96524118
2-(methylamino)-N-[1-(4-pyridin-3-ylphenyl)ethyl]acetamide
CID 120704866
1-(2-methoxy-2-methylpropyl)-3-[(1R)-1-(4-pyridin-3-ylphenyl)ethyl]urea
CID 97020818
1-(1,4-dihydroxy-4-phenylbutan-2-yl)-3-[1-(4-pyridin-4-ylphenyl)ethyl]urea
CID 166183660
1-[1-(4-ethoxyphenyl)ethyl]-3-(1-hydroxybutan-2-yl)urea
CID 110892427
(2S)-1-[[(1R)-1-(4-pyridin-3-ylphenyl)ethyl]amino]butan-2-ol
CID 97334731
1-[1-(3,5-dimethylphenyl)ethyl]-3-(1-hydroxybutan-2-yl)urea
CID 111108490
N-(1-hydroxybutan-2-yl)-3-pyridin-3-ylpyridine-2-carboxamide
CID 175909349
1-(1-methyl-2-oxo-3-pyridinyl)-3-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]urea
CID 97020819

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-hydroxybutan-2-yl]-3-[(1R)-1-(4-pyridin-3-ylphenyl)ethyl]urea?
The IUPAC name of 1-[(2S)-1-hydroxybutan-2-yl]-3-[(1R)-1-(4-pyridin-3-ylphenyl)ethyl]urea (CID 97096200) is 1-[(2S)-1-hydroxybutan-2-yl]-3-[(1R)-1-(4-pyridin-3-ylphenyl)ethyl]urea.
What is the SMILES notation for 1-[(2S)-1-hydroxybutan-2-yl]-3-[(1R)-1-(4-pyridin-3-ylphenyl)ethyl]urea?
The canonical SMILES for 1-[(2S)-1-hydroxybutan-2-yl]-3-[(1R)-1-(4-pyridin-3-ylphenyl)ethyl]urea is CC[C@@H](CO)NC(=O)N[C@H](C)c1ccc(-c2cccnc2)cc1.
What is the InChIKey of 1-[(2S)-1-hydroxybutan-2-yl]-3-[(1R)-1-(4-pyridin-3-ylphenyl)ethyl]urea?
The InChIKey is LGHVYZXBQIVUFX-DYVFJYSZSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-3-17(12-22)21-18(23)20-13(2)14-6-8-15(9-7-14)16-5-4-10-19-11-16/h4-11,13,17,22H,3,12H2,1-2H3,(H2,20,21,23)/t13-,17+/m1/s1.
What are the key properties of 1-[(2S)-1-hydroxybutan-2-yl]-3-[(1R)-1-(4-pyridin-3-ylphenyl)ethyl]urea?
1-[(2S)-1-hydroxybutan-2-yl]-3-[(1R)-1-(4-pyridin-3-ylphenyl)ethyl]urea has a molecular weight of 313.40 g/mol, XLogP of 2.88, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-hydroxybutan-2-yl]-3-[(1R)-1-(4-pyridin-3-ylphenyl)ethyl]urea is sourced from PubChem (CID 97096200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).