1-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-3-(1-hydroxy-4-methylpentan-2-yl)urea

C17H26N2O3 — CID 109399087

IUPAC1-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-3-(1-hydroxy-4-methylpentan-2-yl)urea
SMILESCC(C)CC(CO)NC(=O)NC(C)C1COc2ccccc21
InChIInChI=1S/C17H26N2O3/c1-11(2)8-13(9-20)19-17(21)18-12(3)15-10-22-16-7-5-4-6-14(15)16/h4-7,11-13,15,20H,8-10H2,1-3H3,(H2,18,19,21)
InChIKeyKHYAITQUEHHOJM-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.26
Rot. Bonds6

About 1-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-3-(1-hydroxy-4-methylpentan-2-yl)urea

1-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-3-(1-hydroxy-4-methylpentan-2-yl)urea (PubChem CID 109399087) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-3-(1-hydroxy-4-methylpentan-2-yl)urea.

Molecular Properties

Compound Name1-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-3-(1-hydroxy-4-methylpentan-2-yl)urea
PubChem CID109399087
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name1-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-3-(1-hydroxy-4-methylpentan-2-yl)urea
SMILESCC(C)CC(CO)NC(=O)NC(C)C1COc2ccccc21
InChIInChI=1S/C17H26N2O3/c1-11(2)8-13(9-20)19-17(21)18-12(3)15-10-22-16-7-5-4-6-14(15)16/h4-7,11-13,15,20H,8-10H2,1-3H3,(H2,18,19,21)
InChIKeyKHYAITQUEHHOJM-UHFFFAOYSA-N
XLogP2.26
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea
CID 91650517
1-[(1R)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-(2-methylpropoxy)urea
CID 97326853
1-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-(2-methylpropoxy)urea
CID 97326852
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-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]urea
CID 99856348
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-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea
CID 97242339
1-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-3-[4-(triazol-1-yl)phenyl]urea
CID 75389119
1-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]urea
CID 97242427
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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-3-(1-hydroxy-4-methylpentan-2-yl)urea?
The IUPAC name of 1-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-3-(1-hydroxy-4-methylpentan-2-yl)urea (CID 109399087) is 1-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-3-(1-hydroxy-4-methylpentan-2-yl)urea.
What is the SMILES notation for 1-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-3-(1-hydroxy-4-methylpentan-2-yl)urea?
The canonical SMILES for 1-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-3-(1-hydroxy-4-methylpentan-2-yl)urea is CC(C)CC(CO)NC(=O)NC(C)C1COc2ccccc21.
What is the InChIKey of 1-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-3-(1-hydroxy-4-methylpentan-2-yl)urea?
The InChIKey is KHYAITQUEHHOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-11(2)8-13(9-20)19-17(21)18-12(3)15-10-22-16-7-5-4-6-14(15)16/h4-7,11-13,15,20H,8-10H2,1-3H3,(H2,18,19,21).
What are the key properties of 1-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-3-(1-hydroxy-4-methylpentan-2-yl)urea?
1-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-3-(1-hydroxy-4-methylpentan-2-yl)urea has a molecular weight of 306.41 g/mol, XLogP of 2.26, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-3-(1-hydroxy-4-methylpentan-2-yl)urea is sourced from PubChem (CID 109399087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).