1-[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-3-(oxan-4-yl)urea

C19H30N2O2 — CID 129370926

IUPAC1-[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-3-(oxan-4-yl)urea
SMILESCC(C)c1ccc([C@@H](NC(=O)NC2CCOCC2)C(C)C)cc1
InChIInChI=1S/C19H30N2O2/c1-13(2)15-5-7-16(8-6-15)18(14(3)4)21-19(22)20-17-9-11-23-12-10-17/h5-8,13-14,17-18H,9-12H2,1-4H3,(H2,20,21,22)/t18-/m0/s1
InChIKeyJWWKNFDALRAECU-SFHVURJKSA-N
MW318.46 g/mol
LogP3.99
Rot. Bonds5

About 1-[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-3-(oxan-4-yl)urea

1-[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-3-(oxan-4-yl)urea (PubChem CID 129370926) has the molecular formula C19H30N2O2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 1-[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-3-(oxan-4-yl)urea.

Molecular Properties

Compound Name1-[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-3-(oxan-4-yl)urea
PubChem CID129370926
Molecular FormulaC19H30N2O2
Molecular Weight318.46 g/mol
Exact Mass318.23
IUPAC Name1-[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-3-(oxan-4-yl)urea
SMILESCC(C)c1ccc([C@@H](NC(=O)NC2CCOCC2)C(C)C)cc1
InChIInChI=1S/C19H30N2O2/c1-13(2)15-5-7-16(8-6-15)18(14(3)4)21-19(22)20-17-9-11-23-12-10-17/h5-8,13-14,17-18H,9-12H2,1-4H3,(H2,20,21,22)/t18-/m0/s1
InChIKeyJWWKNFDALRAECU-SFHVURJKSA-N
XLogP3.99
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-cyclopentyl-3-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]urea
CID 41327503
1-[(1S)-1-naphthalen-2-ylethyl]-3-[(4S)-oxepan-4-yl]urea
CID 124614578
(2R)-3-methyl-2-(oxan-4-ylcarbamoylamino)butanoic acid
CID 79010158
N-methyl-4-[[(1S)-2-methyl-1-phenylpropyl]carbamoylamino]cyclohexane-1-carboxamide
CID 95041316
[2-(cyclopropylamino)-2-oxoethyl]-methyl-[2-[[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]-2-oxoethyl]azanium
CID 8911428
(2R)-2-(oxan-4-ylcarbamoylamino)-2-phenylacetic acid
CID 61203130
2-(oxan-4-ylcarbamoylamino)-2-phenylacetic acid
CID 61202581
1-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-3-[1-(2-phenylethyl)piperidin-4-yl]urea
CID 56930892
1-[2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]-3-(1-methylsulfonylpiperidin-4-yl)urea
CID 55769265
oxan-4-yl-(4-propan-2-ylphenyl)methanone
CID 62905290
1-[(1R)-2-methyl-1-phenylpropyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea
CID 33424524
1-(oxolan-3-yl)-3-(1-pyridin-4-ylethyl)urea
CID 115758270

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-3-(oxan-4-yl)urea?
The IUPAC name of 1-[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-3-(oxan-4-yl)urea (CID 129370926) is 1-[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-3-(oxan-4-yl)urea.
What is the SMILES notation for 1-[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-3-(oxan-4-yl)urea?
The canonical SMILES for 1-[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-3-(oxan-4-yl)urea is CC(C)c1ccc([C@@H](NC(=O)NC2CCOCC2)C(C)C)cc1.
What is the InChIKey of 1-[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-3-(oxan-4-yl)urea?
The InChIKey is JWWKNFDALRAECU-SFHVURJKSA-N. The full InChI is InChI=1S/C19H30N2O2/c1-13(2)15-5-7-16(8-6-15)18(14(3)4)21-19(22)20-17-9-11-23-12-10-17/h5-8,13-14,17-18H,9-12H2,1-4H3,(H2,20,21,22)/t18-/m0/s1.
What are the key properties of 1-[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-3-(oxan-4-yl)urea?
1-[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-3-(oxan-4-yl)urea has a molecular weight of 318.46 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-3-(oxan-4-yl)urea is sourced from PubChem (CID 129370926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).