1-butyl-3-(2-hydroxyphenyl)-1-methylurea

C12H18N2O2 — CID 108871514

IUPAC1-butyl-3-(2-hydroxyphenyl)-1-methylurea
SMILESCCCCN(C)C(=O)Nc1ccccc1O
InChIInChI=1S/C12H18N2O2/c1-3-4-9-14(2)12(16)13-10-7-5-6-8-11(10)15/h5-8,15H,3-4,9H2,1-2H3,(H,13,16)
InChIKeyKEGBFGJPBKSLHN-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.66
Rot. Bonds4

About 1-butyl-3-(2-hydroxyphenyl)-1-methylurea

1-butyl-3-(2-hydroxyphenyl)-1-methylurea (PubChem CID 108871514) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 1-butyl-3-(2-hydroxyphenyl)-1-methylurea.

Molecular Properties

Compound Name1-butyl-3-(2-hydroxyphenyl)-1-methylurea
PubChem CID108871514
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name1-butyl-3-(2-hydroxyphenyl)-1-methylurea
SMILESCCCCN(C)C(=O)Nc1ccccc1O
InChIInChI=1S/C12H18N2O2/c1-3-4-9-14(2)12(16)13-10-7-5-6-8-11(10)15/h5-8,15H,3-4,9H2,1-2H3,(H,13,16)
InChIKeyKEGBFGJPBKSLHN-UHFFFAOYSA-N
XLogP2.66
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[butyl(methyl)carbamoyl]amino]benzoate
CID 3539117
1-butyl-1-methyl-3-(2-propan-2-yloxyphenyl)urea
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ethyl 2-[[butyl(methyl)carbamoyl]amino]benzoate
CID 108990838
N-butyl-N'-(2-hydroxyphenyl)oxamide
CID 108505091
1-butyl-1-methyl-3-(3-methylphenyl)urea
CID 5220454
3-[[butyl(methyl)carbamoyl]amino]-4-chlorobenzoic acid
CID 61186039
1-butyl-3-(2,4-dimethoxyphenyl)-1-methylurea
CID 23849485
1-butyl-3-(3-ethylphenyl)-1-methylurea
CID 5202320
N-(2-bromophenyl)-N'-butyl-N'-methylpropanediamide
CID 108952078
methyl 3-[[butyl(methyl)carbamoyl]amino]-4-chlorobenzoate
CID 108990819
1-butyl-3-[4-(methanesulfonamido)phenyl]-1-methylurea
CID 108875324
1-butyl-3-(3,4-dichlorophenyl)-1-methylurea;N-phenylacetamide
CID 174814667

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(2-hydroxyphenyl)-1-methylurea?
The IUPAC name of 1-butyl-3-(2-hydroxyphenyl)-1-methylurea (CID 108871514) is 1-butyl-3-(2-hydroxyphenyl)-1-methylurea.
What is the SMILES notation for 1-butyl-3-(2-hydroxyphenyl)-1-methylurea?
The canonical SMILES for 1-butyl-3-(2-hydroxyphenyl)-1-methylurea is CCCCN(C)C(=O)Nc1ccccc1O.
What is the InChIKey of 1-butyl-3-(2-hydroxyphenyl)-1-methylurea?
The InChIKey is KEGBFGJPBKSLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-3-4-9-14(2)12(16)13-10-7-5-6-8-11(10)15/h5-8,15H,3-4,9H2,1-2H3,(H,13,16).
What are the key properties of 1-butyl-3-(2-hydroxyphenyl)-1-methylurea?
1-butyl-3-(2-hydroxyphenyl)-1-methylurea has a molecular weight of 222.29 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(2-hydroxyphenyl)-1-methylurea is sourced from PubChem (CID 108871514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).