1-(3-hydroxybutyl)-1-methyl-3-[3-(2-methylprop-2-enoxy)phenyl]urea

C16H24N2O3 — CID 111579005

IUPAC1-(3-hydroxybutyl)-1-methyl-3-[3-(2-methylprop-2-enoxy)phenyl]urea
SMILESC=C(C)COc1cccc(NC(=O)N(C)CCC(C)O)c1
InChIInChI=1S/C16H24N2O3/c1-12(2)11-21-15-7-5-6-14(10-15)17-16(20)18(4)9-8-13(3)19/h5-7,10,13,19H,1,8-9,11H2,2-4H3,(H,17,20)
InChIKeyYYZKSDBMOFYTOY-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.88
Rot. Bonds7

About 1-(3-hydroxybutyl)-1-methyl-3-[3-(2-methylprop-2-enoxy)phenyl]urea

1-(3-hydroxybutyl)-1-methyl-3-[3-(2-methylprop-2-enoxy)phenyl]urea (PubChem CID 111579005) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 1-(3-hydroxybutyl)-1-methyl-3-[3-(2-methylprop-2-enoxy)phenyl]urea.

Molecular Properties

Compound Name1-(3-hydroxybutyl)-1-methyl-3-[3-(2-methylprop-2-enoxy)phenyl]urea
PubChem CID111579005
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name1-(3-hydroxybutyl)-1-methyl-3-[3-(2-methylprop-2-enoxy)phenyl]urea
SMILESC=C(C)COc1cccc(NC(=O)N(C)CCC(C)O)c1
InChIInChI=1S/C16H24N2O3/c1-12(2)11-21-15-7-5-6-14(10-15)17-16(20)18(4)9-8-13(3)19/h5-7,10,13,19H,1,8-9,11H2,2-4H3,(H,17,20)
InChIKeyYYZKSDBMOFYTOY-UHFFFAOYSA-N
XLogP2.88
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1-methyl-3-[3-(2-methylprop-2-enoxy)phenyl]urea
CID 72888412
1-[(3S)-3-hydroxybutyl]-1-methyl-3-[3-[(1R)-1-methylsulfanylethyl]phenyl]urea
CID 97019573
N-[3-(2-methylprop-2-enoxy)phenyl]-2-phenoxypropanamide
CID 17122473
3-(3-ethoxyphenyl)-1-(2-hydroxyethyl)-1-methylurea
CID 111431448
2-[3-[[ethyl(methyl)carbamoyl]amino]phenoxy]acetic acid
CID 61194487
1-[(3R)-3-hydroxybutyl]-1-methyl-3-(3-pyrrolidin-1-ylphenyl)urea
CID 97222637
1-(3-chlorophenyl)-3-[3-(2-methylprop-2-enoxy)phenyl]urea
CID 17122466
2-cyano-N-[3-(2-methylprop-2-enoxy)phenyl]acetamide
CID 168520883
N-[3-(2-methylprop-2-enoxy)phenyl]-2-(4-propan-2-ylphenoxy)propanamide
CID 17122510
N-[3-(2-methylprop-2-enoxy)phenyl]-2-(4-propan-2-yloxyanilino)acetamide
CID 54822286
N-(3-butan-2-yloxyphenyl)-3-(2-methylprop-2-enoxy)benzamide
CID 17161663
N-[3-(2-hydroxypropoxy)phenyl]acetamide
CID 65277606

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxybutyl)-1-methyl-3-[3-(2-methylprop-2-enoxy)phenyl]urea?
The IUPAC name of 1-(3-hydroxybutyl)-1-methyl-3-[3-(2-methylprop-2-enoxy)phenyl]urea (CID 111579005) is 1-(3-hydroxybutyl)-1-methyl-3-[3-(2-methylprop-2-enoxy)phenyl]urea.
What is the SMILES notation for 1-(3-hydroxybutyl)-1-methyl-3-[3-(2-methylprop-2-enoxy)phenyl]urea?
The canonical SMILES for 1-(3-hydroxybutyl)-1-methyl-3-[3-(2-methylprop-2-enoxy)phenyl]urea is C=C(C)COc1cccc(NC(=O)N(C)CCC(C)O)c1.
What is the InChIKey of 1-(3-hydroxybutyl)-1-methyl-3-[3-(2-methylprop-2-enoxy)phenyl]urea?
The InChIKey is YYZKSDBMOFYTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-12(2)11-21-15-7-5-6-14(10-15)17-16(20)18(4)9-8-13(3)19/h5-7,10,13,19H,1,8-9,11H2,2-4H3,(H,17,20).
What are the key properties of 1-(3-hydroxybutyl)-1-methyl-3-[3-(2-methylprop-2-enoxy)phenyl]urea?
1-(3-hydroxybutyl)-1-methyl-3-[3-(2-methylprop-2-enoxy)phenyl]urea has a molecular weight of 292.38 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxybutyl)-1-methyl-3-[3-(2-methylprop-2-enoxy)phenyl]urea is sourced from PubChem (CID 111579005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).