1-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1-methyl-3-[3-(2-methylprop-2-enoxy)phenyl]urea

C19H28N2O4 — CID 72888412

IUPAC1-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1-methyl-3-[3-(2-methylprop-2-enoxy)phenyl]urea
SMILESC=C(C)COc1cccc(NC(=O)N(C)CC2(CO)CCOCC2)c1
InChIInChI=1S/C19H28N2O4/c1-15(2)12-25-17-6-4-5-16(11-17)20-18(23)21(3)13-19(14-22)7-9-24-10-8-19/h4-6,11,22H,1,7-10,12-14H2,2-3H3,(H,20,23)
InChIKeyGJAZZTTYYZIQTO-UHFFFAOYSA-N
MW348.44 g/mol
LogP2.89
Rot. Bonds7

About 1-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1-methyl-3-[3-(2-methylprop-2-enoxy)phenyl]urea

1-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1-methyl-3-[3-(2-methylprop-2-enoxy)phenyl]urea (PubChem CID 72888412) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is 1-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1-methyl-3-[3-(2-methylprop-2-enoxy)phenyl]urea.

Molecular Properties

Compound Name1-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1-methyl-3-[3-(2-methylprop-2-enoxy)phenyl]urea
PubChem CID72888412
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name1-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1-methyl-3-[3-(2-methylprop-2-enoxy)phenyl]urea
SMILESC=C(C)COc1cccc(NC(=O)N(C)CC2(CO)CCOCC2)c1
InChIInChI=1S/C19H28N2O4/c1-15(2)12-25-17-6-4-5-16(11-17)20-18(23)21(3)13-19(14-22)7-9-24-10-8-19/h4-6,11,22H,1,7-10,12-14H2,2-3H3,(H,20,23)
InChIKeyGJAZZTTYYZIQTO-UHFFFAOYSA-N
XLogP2.89
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(3-hydroxybutyl)-1-methyl-3-[3-(2-methylprop-2-enoxy)phenyl]urea
CID 111579005
1-hydroxy-N-[3-(2-methylprop-2-enoxy)phenyl]cyclopentane-1-carboxamide
CID 110929038
2-[3-[[ethyl(methyl)carbamoyl]amino]phenoxy]acetic acid
CID 61194487
2-fluoro-5-[[[4-(hydroxymethyl)oxan-4-yl]methyl-methylcarbamoyl]amino]benzamide
CID 74241945
2,2-dimethyl-4-[3-(2-methylprop-2-enoxy)anilino]-4-oxobutanoic acid
CID 119133786
3-(3-chloro-5-fluorophenyl)-1-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1-methylurea
CID 74242282
1-(3-chlorophenyl)-3-[3-(2-methylprop-2-enoxy)phenyl]urea
CID 17122466
N-[3-(2-methylprop-2-enoxy)phenyl]-2-phenoxypropanamide
CID 17122473
2-[3-[(4-cyanooxane-4-carbonyl)amino]phenoxy]acetic acid
CID 119224839
N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]cyclopropanecarboxamide
CID 17122582
2-cyano-N-[3-(2-methylprop-2-enoxy)phenyl]acetamide
CID 168520883
(E)-N-[3-(2-methylprop-2-enoxy)phenyl]-3-phenylprop-2-enamide
CID 17122405

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1-methyl-3-[3-(2-methylprop-2-enoxy)phenyl]urea?
The IUPAC name of 1-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1-methyl-3-[3-(2-methylprop-2-enoxy)phenyl]urea (CID 72888412) is 1-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1-methyl-3-[3-(2-methylprop-2-enoxy)phenyl]urea.
What is the SMILES notation for 1-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1-methyl-3-[3-(2-methylprop-2-enoxy)phenyl]urea?
The canonical SMILES for 1-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1-methyl-3-[3-(2-methylprop-2-enoxy)phenyl]urea is C=C(C)COc1cccc(NC(=O)N(C)CC2(CO)CCOCC2)c1.
What is the InChIKey of 1-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1-methyl-3-[3-(2-methylprop-2-enoxy)phenyl]urea?
The InChIKey is GJAZZTTYYZIQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-15(2)12-25-17-6-4-5-16(11-17)20-18(23)21(3)13-19(14-22)7-9-24-10-8-19/h4-6,11,22H,1,7-10,12-14H2,2-3H3,(H,20,23).
What are the key properties of 1-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1-methyl-3-[3-(2-methylprop-2-enoxy)phenyl]urea?
1-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1-methyl-3-[3-(2-methylprop-2-enoxy)phenyl]urea has a molecular weight of 348.44 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1-methyl-3-[3-(2-methylprop-2-enoxy)phenyl]urea is sourced from PubChem (CID 72888412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).