1-[4-(dimethylamino)-2-methylphenyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea

C18H25N3O3 — CID 167773743

IUPAC1-[4-(dimethylamino)-2-methylphenyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea
SMILESCc1ccc(C(C)(O)CNC(=O)Nc2ccc(N(C)C)cc2C)o1
InChIInChI=1S/C18H25N3O3/c1-12-10-14(21(4)5)7-8-15(12)20-17(22)19-11-18(3,23)16-9-6-13(2)24-16/h6-10,23H,11H2,1-5H3,(H2,19,20,22)
InChIKeyJXVGZIYPMHRSJJ-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.99
Rot. Bonds5

About 1-[4-(dimethylamino)-2-methylphenyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea

1-[4-(dimethylamino)-2-methylphenyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea (PubChem CID 167773743) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-[4-(dimethylamino)-2-methylphenyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea.

Molecular Properties

Compound Name1-[4-(dimethylamino)-2-methylphenyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea
PubChem CID167773743
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name1-[4-(dimethylamino)-2-methylphenyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea
SMILESCc1ccc(C(C)(O)CNC(=O)Nc2ccc(N(C)C)cc2C)o1
InChIInChI=1S/C18H25N3O3/c1-12-10-14(21(4)5)7-8-15(12)20-17(22)19-11-18(3,23)16-9-6-13(2)24-16/h6-10,23H,11H2,1-5H3,(H2,19,20,22)
InChIKeyJXVGZIYPMHRSJJ-UHFFFAOYSA-N
XLogP2.99
TPSA77.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-[[4-(dimethylamino)-2-methylphenyl]methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea
CID 111506383
1-[2-(dimethylamino)phenyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea
CID 111473604
1-(5-fluoro-2-methylphenyl)-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea
CID 111472998
1-(4-chloro-2-fluorophenyl)-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea
CID 111472987
1-(5-cyano-2-methylphenyl)-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea
CID 111474375
1-[2-(dimethylamino)-2-methylpropyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea
CID 111503988
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-ethoxy-4-fluorophenyl)-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea
CID 111473863
1-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-(3,4,5-trifluorophenyl)urea
CID 111475072
1-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-pyridin-4-ylurea
CID 111486871
2-ethyl-N-[(2R)-2-hydroxy-2-(5-methylfuran-2-yl)propyl]butanamide
CID 96521441

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)-2-methylphenyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea?
The IUPAC name of 1-[4-(dimethylamino)-2-methylphenyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea (CID 167773743) is 1-[4-(dimethylamino)-2-methylphenyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea.
What is the SMILES notation for 1-[4-(dimethylamino)-2-methylphenyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea?
The canonical SMILES for 1-[4-(dimethylamino)-2-methylphenyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea is Cc1ccc(C(C)(O)CNC(=O)Nc2ccc(N(C)C)cc2C)o1.
What is the InChIKey of 1-[4-(dimethylamino)-2-methylphenyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea?
The InChIKey is JXVGZIYPMHRSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-12-10-14(21(4)5)7-8-15(12)20-17(22)19-11-18(3,23)16-9-6-13(2)24-16/h6-10,23H,11H2,1-5H3,(H2,19,20,22).
What are the key properties of 1-[4-(dimethylamino)-2-methylphenyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea?
1-[4-(dimethylamino)-2-methylphenyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea has a molecular weight of 331.42 g/mol, XLogP of 2.99, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)-2-methylphenyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea is sourced from PubChem (CID 167773743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).