1-benzyl-3-(3-hydroxy-4-methoxybutyl)urea

C13H20N2O3 — CID 103875504

IUPAC1-benzyl-3-(3-hydroxy-4-methoxybutyl)urea
SMILESCOCC(O)CCNC(=O)NCc1ccccc1
InChIInChI=1S/C13H20N2O3/c1-18-10-12(16)7-8-14-13(17)15-9-11-5-3-2-4-6-11/h2-6,12,16H,7-10H2,1H3,(H2,14,15,17)
InChIKeyKMYGFDXWGBPIDB-UHFFFAOYSA-N
MW252.31 g/mol
LogP0.88
Rot. Bonds7

About 1-benzyl-3-(3-hydroxy-4-methoxybutyl)urea

1-benzyl-3-(3-hydroxy-4-methoxybutyl)urea (PubChem CID 103875504) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 1-benzyl-3-(3-hydroxy-4-methoxybutyl)urea.

Molecular Properties

Compound Name1-benzyl-3-(3-hydroxy-4-methoxybutyl)urea
PubChem CID103875504
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name1-benzyl-3-(3-hydroxy-4-methoxybutyl)urea
SMILESCOCC(O)CCNC(=O)NCc1ccccc1
InChIInChI=1S/C13H20N2O3/c1-18-10-12(16)7-8-14-13(17)15-9-11-5-3-2-4-6-11/h2-6,12,16H,7-10H2,1H3,(H2,14,15,17)
InChIKeyKMYGFDXWGBPIDB-UHFFFAOYSA-N
XLogP0.88
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-amino-4-methoxybutyl)-3-benzylurea
CID 106243722
1-(3-hydroxy-4-methoxybutyl)-3-phenylurea
CID 103875503
1-benzyl-3-(3-hydroxybutyl)urea
CID 103670110
(2S)-2-amino-N-(3-hydroxy-4-methoxybutyl)-3-phenylpropanamide
CID 106247480
1-benzyl-3-[(3R)-3-hydroxy-4,4-dimethylpentyl]urea
CID 95984730
N-(3-hydroxy-4-methoxybutyl)-1-phenylcyclopropane-1-carboxamide
CID 103876902
(2R)-N-benzyl-3-methoxy-2-methylpropanamide
CID 12051861
(E)-N-(3-hydroxy-4-methoxybutyl)-3-phenylprop-2-enamide
CID 113343565
N-(3-hydroxy-4-methoxybutyl)-3-phenoxypropanamide
CID 103876749
1-(3-hydroxybutyl)-3-[(4-phenylmethoxyphenyl)methyl]urea
CID 111337141
1-benzyl-3-[2-(2-methoxyphenoxy)ethyl]urea
CID 112971392
2-cyano-N-(3-hydroxy-4-methoxybutyl)-2-phenylacetamide
CID 106247860

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3-hydroxy-4-methoxybutyl)urea?
The IUPAC name of 1-benzyl-3-(3-hydroxy-4-methoxybutyl)urea (CID 103875504) is 1-benzyl-3-(3-hydroxy-4-methoxybutyl)urea.
What is the SMILES notation for 1-benzyl-3-(3-hydroxy-4-methoxybutyl)urea?
The canonical SMILES for 1-benzyl-3-(3-hydroxy-4-methoxybutyl)urea is COCC(O)CCNC(=O)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-(3-hydroxy-4-methoxybutyl)urea?
The InChIKey is KMYGFDXWGBPIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-18-10-12(16)7-8-14-13(17)15-9-11-5-3-2-4-6-11/h2-6,12,16H,7-10H2,1H3,(H2,14,15,17).
What are the key properties of 1-benzyl-3-(3-hydroxy-4-methoxybutyl)urea?
1-benzyl-3-(3-hydroxy-4-methoxybutyl)urea has a molecular weight of 252.31 g/mol, XLogP of 0.88, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3-hydroxy-4-methoxybutyl)urea is sourced from PubChem (CID 103875504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).