3-[(4-butoxy-3-methoxyphenyl)methyl]-1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea

C19H27N3O4 — CID 87004153

IUPAC3-[(4-butoxy-3-methoxyphenyl)methyl]-1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea
SMILESCCCCOc1ccc(CNC(=O)N(C)Cc2cc(C)on2)cc1OC
InChIInChI=1S/C19H27N3O4/c1-5-6-9-25-17-8-7-15(11-18(17)24-4)12-20-19(23)22(3)13-16-10-14(2)26-21-16/h7-8,10-11H,5-6,9,12-13H2,1-4H3,(H,20,23)
InChIKeyUDUBWCZLRAFGAC-UHFFFAOYSA-N
MW361.44 g/mol
LogP3.51
Rot. Bonds9

About 3-[(4-butoxy-3-methoxyphenyl)methyl]-1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea

3-[(4-butoxy-3-methoxyphenyl)methyl]-1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea (PubChem CID 87004153) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is 3-[(4-butoxy-3-methoxyphenyl)methyl]-1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea.

Molecular Properties

Compound Name3-[(4-butoxy-3-methoxyphenyl)methyl]-1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea
PubChem CID87004153
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Name3-[(4-butoxy-3-methoxyphenyl)methyl]-1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea
SMILESCCCCOc1ccc(CNC(=O)N(C)Cc2cc(C)on2)cc1OC
InChIInChI=1S/C19H27N3O4/c1-5-6-9-25-17-8-7-15(11-18(17)24-4)12-20-19(23)22(3)13-16-10-14(2)26-21-16/h7-8,10-11H,5-6,9,12-13H2,1-4H3,(H,20,23)
InChIKeyUDUBWCZLRAFGAC-UHFFFAOYSA-N
XLogP3.51
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-methoxy-4-propoxyphenyl)methyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 86855095
N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methyl-2-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 75421049
2-bromo-N-[(4-butoxy-3-methoxyphenyl)methyl]acetamide
CID 112547109
2-amino-N-[(4-butoxy-3-methoxyphenyl)methyl]propanamide;hydrochloride
CID 119284589
N-[(4-butoxy-3-methoxyphenyl)methyl]-2-(2-methylphenyl)acetamide
CID 39971234
1-butyl-3-[(3,4-dimethoxyphenyl)methyl]-1-propylurea
CID 108896769
1-[(4-butoxy-3-methoxyphenyl)methyl]-3-cyclohexylurea
CID 46762304
4-bromo-N-[(4-butoxy-3-methoxyphenyl)methyl]-2,5-dimethylfuran-3-carboxamide
CID 55694184
N-[(4-butoxy-3-methoxyphenyl)methyl]-2-hydroxybenzamide
CID 39971450
N-[(4-butoxy-3-methoxyphenyl)methyl]-2,4-dimethoxybenzamide
CID 39971385
N-[(4-butoxy-3-methoxyphenyl)methyl]-2-(2,4-dimethoxyphenyl)acetamide
CID 39971219
(2S)-2-amino-N-[(4-butoxy-3-methoxyphenyl)methyl]-4-methylpentanamide
CID 119714660

Frequently Asked Questions

What is the IUPAC name of 3-[(4-butoxy-3-methoxyphenyl)methyl]-1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea?
The IUPAC name of 3-[(4-butoxy-3-methoxyphenyl)methyl]-1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea (CID 87004153) is 3-[(4-butoxy-3-methoxyphenyl)methyl]-1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea.
What is the SMILES notation for 3-[(4-butoxy-3-methoxyphenyl)methyl]-1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea?
The canonical SMILES for 3-[(4-butoxy-3-methoxyphenyl)methyl]-1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea is CCCCOc1ccc(CNC(=O)N(C)Cc2cc(C)on2)cc1OC.
What is the InChIKey of 3-[(4-butoxy-3-methoxyphenyl)methyl]-1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea?
The InChIKey is UDUBWCZLRAFGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-5-6-9-25-17-8-7-15(11-18(17)24-4)12-20-19(23)22(3)13-16-10-14(2)26-21-16/h7-8,10-11H,5-6,9,12-13H2,1-4H3,(H,20,23).
What are the key properties of 3-[(4-butoxy-3-methoxyphenyl)methyl]-1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea?
3-[(4-butoxy-3-methoxyphenyl)methyl]-1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea has a molecular weight of 361.44 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-butoxy-3-methoxyphenyl)methyl]-1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea is sourced from PubChem (CID 87004153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).