1-[(2R,4S)-2-phenyloxan-4-yl]-3-(2-propan-2-yloxyethyl)urea

C17H26N2O3 — CID 99622073

IUPAC1-[(2R,4S)-2-phenyloxan-4-yl]-3-(2-propan-2-yloxyethyl)urea
SMILESCC(C)OCCNC(=O)N[C@H]1CCO[C@@H](c2ccccc2)C1
InChIInChI=1S/C17H26N2O3/c1-13(2)21-11-9-18-17(20)19-15-8-10-22-16(12-15)14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3,(H2,18,19,20)/t15-,16+/m0/s1
InChIKeyJLXWVQAVJOJXBX-JKSUJKDBSA-N
MW306.41 g/mol
LogP2.63
Rot. Bonds6

About 1-[(2R,4S)-2-phenyloxan-4-yl]-3-(2-propan-2-yloxyethyl)urea

1-[(2R,4S)-2-phenyloxan-4-yl]-3-(2-propan-2-yloxyethyl)urea (PubChem CID 99622073) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-[(2R,4S)-2-phenyloxan-4-yl]-3-(2-propan-2-yloxyethyl)urea.

Molecular Properties

Compound Name1-[(2R,4S)-2-phenyloxan-4-yl]-3-(2-propan-2-yloxyethyl)urea
PubChem CID99622073
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name1-[(2R,4S)-2-phenyloxan-4-yl]-3-(2-propan-2-yloxyethyl)urea
SMILESCC(C)OCCNC(=O)N[C@H]1CCO[C@@H](c2ccccc2)C1
InChIInChI=1S/C17H26N2O3/c1-13(2)21-11-9-18-17(20)19-15-8-10-22-16(12-15)14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3,(H2,18,19,20)/t15-,16+/m0/s1
InChIKeyJLXWVQAVJOJXBX-JKSUJKDBSA-N
XLogP2.63
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(1-methylpyrazol-4-yl)methyl]-3-(2-phenyloxan-4-yl)urea
CID 86793272
1-[2-(3-fluorophenyl)ethyl]-3-[(2R,4R)-2-phenyloxan-4-yl]urea
CID 99717246
1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(2R,4S)-2-phenyloxan-4-yl]urea
CID 97308509
1-(2-phenyloxan-4-yl)-3-(2-prop-2-ynylsulfanylethyl)urea
CID 75507981
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2-phenyloxan-4-yl)urea
CID 75523195
4-[[(2-phenyloxan-4-yl)carbamoylamino]methyl]benzoic acid
CID 122010133
1-[[(2R)-2-methylthiolan-2-yl]methyl]-3-[(2R,4R)-2-phenyloxan-4-yl]urea
CID 98892090
1-[(2S,4S)-2-phenyloxan-4-yl]-3-[(1S)-1-pyridin-4-ylpropyl]urea
CID 129381914
1-[[(2R)-2-methylthiolan-2-yl]methyl]-3-[(2R,4S)-2-phenyloxan-4-yl]urea
CID 98892091
1-(4-acetylphenyl)-3-(2-phenyloxan-4-yl)urea
CID 75523226
1-[(2S,4R)-2-phenyloxan-4-yl]-3-[(1S,2R,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea
CID 129429595
1-[2-(4-methylphenyl)propyl]-3-(2-pyridin-4-yloxan-4-yl)urea
CID 166236161

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-2-phenyloxan-4-yl]-3-(2-propan-2-yloxyethyl)urea?
The IUPAC name of 1-[(2R,4S)-2-phenyloxan-4-yl]-3-(2-propan-2-yloxyethyl)urea (CID 99622073) is 1-[(2R,4S)-2-phenyloxan-4-yl]-3-(2-propan-2-yloxyethyl)urea.
What is the SMILES notation for 1-[(2R,4S)-2-phenyloxan-4-yl]-3-(2-propan-2-yloxyethyl)urea?
The canonical SMILES for 1-[(2R,4S)-2-phenyloxan-4-yl]-3-(2-propan-2-yloxyethyl)urea is CC(C)OCCNC(=O)N[C@H]1CCO[C@@H](c2ccccc2)C1.
What is the InChIKey of 1-[(2R,4S)-2-phenyloxan-4-yl]-3-(2-propan-2-yloxyethyl)urea?
The InChIKey is JLXWVQAVJOJXBX-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-13(2)21-11-9-18-17(20)19-15-8-10-22-16(12-15)14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3,(H2,18,19,20)/t15-,16+/m0/s1.
What are the key properties of 1-[(2R,4S)-2-phenyloxan-4-yl]-3-(2-propan-2-yloxyethyl)urea?
1-[(2R,4S)-2-phenyloxan-4-yl]-3-(2-propan-2-yloxyethyl)urea has a molecular weight of 306.41 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S)-2-phenyloxan-4-yl]-3-(2-propan-2-yloxyethyl)urea is sourced from PubChem (CID 99622073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).