3-butyl-1-[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea

C15H24N2O3 — CID 97027616

IUPAC3-butyl-1-[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea
SMILESCCCCNC(=O)N(C)[C@H](CO)c1ccc(OC)cc1
InChIInChI=1S/C15H24N2O3/c1-4-5-10-16-15(19)17(2)14(11-18)12-6-8-13(20-3)9-7-12/h6-9,14,18H,4-5,10-11H2,1-3H3,(H,16,19)/t14-/m1/s1
InChIKeyNIVJWNLWNSTLDC-CQSZACIVSA-N
MW280.37 g/mol
LogP2.17
Rot. Bonds7

About 3-butyl-1-[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea

3-butyl-1-[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea (PubChem CID 97027616) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is 3-butyl-1-[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea.

Molecular Properties

Compound Name3-butyl-1-[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea
PubChem CID97027616
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Name3-butyl-1-[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea
SMILESCCCCNC(=O)N(C)[C@H](CO)c1ccc(OC)cc1
InChIInChI=1S/C15H24N2O3/c1-4-5-10-16-15(19)17(2)14(11-18)12-6-8-13(20-3)9-7-12/h6-9,14,18H,4-5,10-11H2,1-3H3,(H,16,19)/t14-/m1/s1
InChIKeyNIVJWNLWNSTLDC-CQSZACIVSA-N
XLogP2.17
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-1-[2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea
CID 111122932
2-[[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylcarbamoyl]amino]-N-methoxyacetamide
CID 167860284
3-[(2,4-dimethylphenyl)methyl]-1-[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea
CID 97250367
1-[2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methyl-3-[(1-methylpyrrol-3-yl)methyl]urea
CID 84594741
1-butyl-2-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]guanidine
CID 95329279
3-(3,5-difluorophenyl)-1-[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea
CID 96542792
3-(3-chloro-4-methylphenyl)-1-[2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea
CID 111122927
(2S)-N-butyl-2-(4-methoxyphenoxy)propanamide
CID 42082748
3-butyl-1-[1-(4-chlorophenyl)ethyl]-1-methylurea
CID 113221619
1-[2-(4-methoxyphenoxy)ethyl]-1-methyl-3-pentylurea
CID 86921178
3-butyl-1-methyl-1-(1-phenylethyl)urea
CID 102439407
N'-decyl-1-(4-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 159053593

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea?
The IUPAC name of 3-butyl-1-[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea (CID 97027616) is 3-butyl-1-[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea.
What is the SMILES notation for 3-butyl-1-[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea?
The canonical SMILES for 3-butyl-1-[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea is CCCCNC(=O)N(C)[C@H](CO)c1ccc(OC)cc1.
What is the InChIKey of 3-butyl-1-[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea?
The InChIKey is NIVJWNLWNSTLDC-CQSZACIVSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-4-5-10-16-15(19)17(2)14(11-18)12-6-8-13(20-3)9-7-12/h6-9,14,18H,4-5,10-11H2,1-3H3,(H,16,19)/t14-/m1/s1.
What are the key properties of 3-butyl-1-[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea?
3-butyl-1-[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea has a molecular weight of 280.37 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea is sourced from PubChem (CID 97027616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).