1-(5-cyano-2-methylphenyl)-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea

C17H19N3O3 — CID 111474375

IUPAC1-(5-cyano-2-methylphenyl)-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea
SMILESCc1ccc(C(C)(O)CNC(=O)Nc2cc(C#N)ccc2C)o1
InChIInChI=1S/C17H19N3O3/c1-11-4-6-13(9-18)8-14(11)20-16(21)19-10-17(3,22)15-7-5-12(2)23-15/h4-8,22H,10H2,1-3H3,(H2,19,20,21)
InChIKeyAPROIAYAMXJOJD-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.80
Rot. Bonds4

About 1-(5-cyano-2-methylphenyl)-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea

1-(5-cyano-2-methylphenyl)-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea (PubChem CID 111474375) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 1-(5-cyano-2-methylphenyl)-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea.

Molecular Properties

Compound Name1-(5-cyano-2-methylphenyl)-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea
PubChem CID111474375
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name1-(5-cyano-2-methylphenyl)-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea
SMILESCc1ccc(C(C)(O)CNC(=O)Nc2cc(C#N)ccc2C)o1
InChIInChI=1S/C17H19N3O3/c1-11-4-6-13(9-18)8-14(11)20-16(21)19-10-17(3,22)15-7-5-12(2)23-15/h4-8,22H,10H2,1-3H3,(H2,19,20,21)
InChIKeyAPROIAYAMXJOJD-UHFFFAOYSA-N
XLogP2.80
TPSA98.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-fluoro-2-methylphenyl)-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea
CID 111472998
1-(2-chlorophenyl)-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea
CID 111472648
1-(2-chloro-5-fluorophenyl)-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea
CID 111474596
1-[2-(dimethylamino)phenyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea
CID 111473604
N-(5-cyano-2-methylphenyl)-5-methylfuran-2-carboxamide
CID 47475916
1-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-pyridin-4-ylurea
CID 111486871
N-(5-cyano-2-methylphenyl)-2,2-dimethylbutanamide
CID 62678428
1-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-(2-propan-2-yloxyphenyl)urea
CID 111473769
1-(2-ethoxy-4-fluorophenyl)-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea
CID 111473863
1-[2-(dimethylamino)-2-methylpropyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea
CID 111503988
1-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-(2-pyrrolidin-1-ylphenyl)urea
CID 111473356
(2S)-3-[(5-cyano-2-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107839593

Frequently Asked Questions

What is the IUPAC name of 1-(5-cyano-2-methylphenyl)-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea?
The IUPAC name of 1-(5-cyano-2-methylphenyl)-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea (CID 111474375) is 1-(5-cyano-2-methylphenyl)-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea.
What is the SMILES notation for 1-(5-cyano-2-methylphenyl)-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea?
The canonical SMILES for 1-(5-cyano-2-methylphenyl)-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea is Cc1ccc(C(C)(O)CNC(=O)Nc2cc(C#N)ccc2C)o1.
What is the InChIKey of 1-(5-cyano-2-methylphenyl)-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea?
The InChIKey is APROIAYAMXJOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-11-4-6-13(9-18)8-14(11)20-16(21)19-10-17(3,22)15-7-5-12(2)23-15/h4-8,22H,10H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-(5-cyano-2-methylphenyl)-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea?
1-(5-cyano-2-methylphenyl)-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea has a molecular weight of 313.36 g/mol, XLogP of 2.80, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyano-2-methylphenyl)-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea is sourced from PubChem (CID 111474375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).