1-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-(2-methylpropoxy)urea

C15H22N2O3 — CID 97326852

IUPAC1-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-(2-methylpropoxy)urea
SMILESCC(C)CONC(=O)N[C@@H](C)[C@H]1COc2ccccc21
InChIInChI=1S/C15H22N2O3/c1-10(2)8-20-17-15(18)16-11(3)13-9-19-14-7-5-4-6-12(13)14/h4-7,10-11,13H,8-9H2,1-3H3,(H2,16,17,18)/t11-,13+/m0/s1
InChIKeyHQWGOGOTRWUUIV-WCQYABFASA-N
MW278.35 g/mol
LogP2.44
Rot. Bonds5

About 1-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-(2-methylpropoxy)urea

1-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-(2-methylpropoxy)urea (PubChem CID 97326852) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 1-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-(2-methylpropoxy)urea.

Molecular Properties

Compound Name1-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-(2-methylpropoxy)urea
PubChem CID97326852
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name1-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-(2-methylpropoxy)urea
SMILESCC(C)CONC(=O)N[C@@H](C)[C@H]1COc2ccccc21
InChIInChI=1S/C15H22N2O3/c1-10(2)8-20-17-15(18)16-11(3)13-9-19-14-7-5-4-6-12(13)14/h4-7,10-11,13H,8-9H2,1-3H3,(H2,16,17,18)/t11-,13+/m0/s1
InChIKeyHQWGOGOTRWUUIV-WCQYABFASA-N
XLogP2.44
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(1R)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-(2-methylpropoxy)urea
CID 97326853
1-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-3-(1-hydroxy-4-methylpentan-2-yl)urea
CID 109399087
1-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]urea
CID 99856348
1-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea
CID 91650517
1-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]urea
CID 129430931
1-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[(3S)-3-[(S)-methylsulfinyl]butyl]urea
CID 97242514
1-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-3-[2-(furan-2-yl)-2-hydroxyethyl]urea
CID 109399086
1-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[(1-methylpyrrol-3-yl)methyl]urea
CID 97242454
1-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea
CID 109396810
1-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[3-[(R)-methylsulfinyl]phenyl]urea
CID 99108067
4-acetyl-N-[(1R)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]thiophene-2-carboxamide
CID 97242912
4-acetyl-N-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]thiophene-2-carboxamide
CID 75389262

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-(2-methylpropoxy)urea?
The IUPAC name of 1-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-(2-methylpropoxy)urea (CID 97326852) is 1-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-(2-methylpropoxy)urea.
What is the SMILES notation for 1-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-(2-methylpropoxy)urea?
The canonical SMILES for 1-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-(2-methylpropoxy)urea is CC(C)CONC(=O)N[C@@H](C)[C@H]1COc2ccccc21.
What is the InChIKey of 1-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-(2-methylpropoxy)urea?
The InChIKey is HQWGOGOTRWUUIV-WCQYABFASA-N. The full InChI is InChI=1S/C15H22N2O3/c1-10(2)8-20-17-15(18)16-11(3)13-9-19-14-7-5-4-6-12(13)14/h4-7,10-11,13H,8-9H2,1-3H3,(H2,16,17,18)/t11-,13+/m0/s1.
What are the key properties of 1-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-(2-methylpropoxy)urea?
1-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-(2-methylpropoxy)urea has a molecular weight of 278.35 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-(2-methylpropoxy)urea is sourced from PubChem (CID 97326852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).