1-[(2S,4S)-2-phenyloxan-4-yl]-3-[(1S)-1-pyridin-4-ylpropyl]urea

C20H25N3O2 — CID 129381914

IUPAC1-[(2S,4S)-2-phenyloxan-4-yl]-3-[(1S)-1-pyridin-4-ylpropyl]urea
SMILESCC[C@H](NC(=O)N[C@H]1CCO[C@H](c2ccccc2)C1)c1ccncc1
InChIInChI=1S/C20H25N3O2/c1-2-18(15-8-11-21-12-9-15)23-20(24)22-17-10-13-25-19(14-17)16-6-4-3-5-7-16/h3-9,11-12,17-19H,2,10,13-14H2,1H3,(H2,22,23,24)/t17-,18-,19-/m0/s1
InChIKeyHYSPYMZUEOGQCQ-FHWLQOOXSA-N
MW339.44 g/mol
LogP3.75
Rot. Bonds5

About 1-[(2S,4S)-2-phenyloxan-4-yl]-3-[(1S)-1-pyridin-4-ylpropyl]urea

1-[(2S,4S)-2-phenyloxan-4-yl]-3-[(1S)-1-pyridin-4-ylpropyl]urea (PubChem CID 129381914) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-[(2S,4S)-2-phenyloxan-4-yl]-3-[(1S)-1-pyridin-4-ylpropyl]urea.

Molecular Properties

Compound Name1-[(2S,4S)-2-phenyloxan-4-yl]-3-[(1S)-1-pyridin-4-ylpropyl]urea
PubChem CID129381914
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name1-[(2S,4S)-2-phenyloxan-4-yl]-3-[(1S)-1-pyridin-4-ylpropyl]urea
SMILESCC[C@H](NC(=O)N[C@H]1CCO[C@H](c2ccccc2)C1)c1ccncc1
InChIInChI=1S/C20H25N3O2/c1-2-18(15-8-11-21-12-9-15)23-20(24)22-17-10-13-25-19(14-17)16-6-4-3-5-7-16/h3-9,11-12,17-19H,2,10,13-14H2,1H3,(H2,22,23,24)/t17-,18-,19-/m0/s1
InChIKeyHYSPYMZUEOGQCQ-FHWLQOOXSA-N
XLogP3.75
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(2S,4S)-2-phenyloxan-4-yl]-3-[(1S)-1-pyridin-4-ylpropyl]urea with MolForge

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Related Compounds

1-(1-naphthalen-1-ylethyl)-3-[(2S,4R)-2-pyridin-4-yloxan-4-yl]urea
CID 167748989
1-[(9S)-6-oxaspiro[4.5]decan-9-yl]-3-[(1R)-1-pyridin-4-ylpropyl]urea
CID 97235585
1-[(2R,4S)-2-phenyloxan-4-yl]-3-(2-propan-2-yloxyethyl)urea
CID 99622073
1-cyclobutyl-3-(1-phenylpropyl)urea
CID 113233155
1-[2-(4-methylphenyl)propyl]-3-(2-pyridin-4-yloxan-4-yl)urea
CID 166236161
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2-phenyloxan-4-yl)urea
CID 75523195
1-[(1-methylpyrazol-4-yl)methyl]-3-(2-phenyloxan-4-yl)urea
CID 86793272
1-(4-acetylphenyl)-3-(2-phenyloxan-4-yl)urea
CID 75523226
1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(2R,4S)-2-phenyloxan-4-yl]urea
CID 97308509
1-[(2S,4R)-2-phenyloxan-4-yl]-3-[(1S,2R,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea
CID 129429595
4-[[(2-phenyloxan-4-yl)carbamoylamino]methyl]benzoic acid
CID 122010133
1-(5-fluoro-2-pyridinyl)-3-[(2S,4S)-2-phenyloxan-4-yl]urea
CID 99601199

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-2-phenyloxan-4-yl]-3-[(1S)-1-pyridin-4-ylpropyl]urea?
The IUPAC name of 1-[(2S,4S)-2-phenyloxan-4-yl]-3-[(1S)-1-pyridin-4-ylpropyl]urea (CID 129381914) is 1-[(2S,4S)-2-phenyloxan-4-yl]-3-[(1S)-1-pyridin-4-ylpropyl]urea.
What is the SMILES notation for 1-[(2S,4S)-2-phenyloxan-4-yl]-3-[(1S)-1-pyridin-4-ylpropyl]urea?
The canonical SMILES for 1-[(2S,4S)-2-phenyloxan-4-yl]-3-[(1S)-1-pyridin-4-ylpropyl]urea is CC[C@H](NC(=O)N[C@H]1CCO[C@H](c2ccccc2)C1)c1ccncc1.
What is the InChIKey of 1-[(2S,4S)-2-phenyloxan-4-yl]-3-[(1S)-1-pyridin-4-ylpropyl]urea?
The InChIKey is HYSPYMZUEOGQCQ-FHWLQOOXSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-2-18(15-8-11-21-12-9-15)23-20(24)22-17-10-13-25-19(14-17)16-6-4-3-5-7-16/h3-9,11-12,17-19H,2,10,13-14H2,1H3,(H2,22,23,24)/t17-,18-,19-/m0/s1.
What are the key properties of 1-[(2S,4S)-2-phenyloxan-4-yl]-3-[(1S)-1-pyridin-4-ylpropyl]urea?
1-[(2S,4S)-2-phenyloxan-4-yl]-3-[(1S)-1-pyridin-4-ylpropyl]urea has a molecular weight of 339.44 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-2-phenyloxan-4-yl]-3-[(1S)-1-pyridin-4-ylpropyl]urea is sourced from PubChem (CID 129381914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).