1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(3-hydroxy-4-methylpentyl)urea

C17H23FN2O3 — CID 111505327

IUPAC1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(3-hydroxy-4-methylpentyl)urea
SMILESCc1c(CNC(=O)NCCC(O)C(C)C)oc2ccc(F)cc12
InChIInChI=1S/C17H23FN2O3/c1-10(2)14(21)6-7-19-17(22)20-9-16-11(3)13-8-12(18)4-5-15(13)23-16/h4-5,8,10,14,21H,6-7,9H2,1-3H3,(H2,19,20,22)
InChIKeyBQFCIQSFPNPWST-UHFFFAOYSA-N
MW322.38 g/mol
LogP3.09
Rot. Bonds6

About 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(3-hydroxy-4-methylpentyl)urea

1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(3-hydroxy-4-methylpentyl)urea (PubChem CID 111505327) has the molecular formula C17H23FN2O3 and a molecular weight of 322.38 g/mol. Its IUPAC name is 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(3-hydroxy-4-methylpentyl)urea.

Molecular Properties

Compound Name1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(3-hydroxy-4-methylpentyl)urea
PubChem CID111505327
Molecular FormulaC17H23FN2O3
Molecular Weight322.38 g/mol
Exact Mass322.17
IUPAC Name1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(3-hydroxy-4-methylpentyl)urea
SMILESCc1c(CNC(=O)NCCC(O)C(C)C)oc2ccc(F)cc12
InChIInChI=1S/C17H23FN2O3/c1-10(2)14(21)6-7-19-17(22)20-9-16-11(3)13-8-12(18)4-5-15(13)23-16/h4-5,8,10,14,21H,6-7,9H2,1-3H3,(H2,19,20,22)
InChIKeyBQFCIQSFPNPWST-UHFFFAOYSA-N
XLogP3.09
TPSA74.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]butanamide;hydrochloride
CID 119754076
1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111104132
2-amino-N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]pentanamide
CID 119306364
1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 111618677
N-[1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methylamino]-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide
CID 110015471
7-amino-N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]heptanamide
CID 119754041
2-(cyclopropylmethylamino)-N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]acetamide
CID 119754065
3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methylamino]propan-1-ol
CID 113410126
2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111084738
N'-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N-methylethane-1,2-diamine
CID 113405179
3-amino-N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119754048
N'-[2-(dimethylamino)phenyl]-N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]oxamide
CID 86847017

Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(3-hydroxy-4-methylpentyl)urea?
The IUPAC name of 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(3-hydroxy-4-methylpentyl)urea (CID 111505327) is 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(3-hydroxy-4-methylpentyl)urea.
What is the SMILES notation for 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(3-hydroxy-4-methylpentyl)urea?
The canonical SMILES for 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(3-hydroxy-4-methylpentyl)urea is Cc1c(CNC(=O)NCCC(O)C(C)C)oc2ccc(F)cc12.
What is the InChIKey of 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(3-hydroxy-4-methylpentyl)urea?
The InChIKey is BQFCIQSFPNPWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O3/c1-10(2)14(21)6-7-19-17(22)20-9-16-11(3)13-8-12(18)4-5-15(13)23-16/h4-5,8,10,14,21H,6-7,9H2,1-3H3,(H2,19,20,22).
What are the key properties of 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(3-hydroxy-4-methylpentyl)urea?
1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(3-hydroxy-4-methylpentyl)urea has a molecular weight of 322.38 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(3-hydroxy-4-methylpentyl)urea is sourced from PubChem (CID 111505327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).