1-butan-2-yl-3-(4-hydroxy-2-phenylbutyl)-1-methylurea

C16H26N2O2 — CID 111455889

IUPAC1-butan-2-yl-3-(4-hydroxy-2-phenylbutyl)-1-methylurea
SMILESCCC(C)N(C)C(=O)NCC(CCO)c1ccccc1
InChIInChI=1S/C16H26N2O2/c1-4-13(2)18(3)16(20)17-12-15(10-11-19)14-8-6-5-7-9-14/h5-9,13,15,19H,4,10-12H2,1-3H3,(H,17,20)
InChIKeyQZJZANDTNMXFFE-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.59
Rot. Bonds7

About 1-butan-2-yl-3-(4-hydroxy-2-phenylbutyl)-1-methylurea

1-butan-2-yl-3-(4-hydroxy-2-phenylbutyl)-1-methylurea (PubChem CID 111455889) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 1-butan-2-yl-3-(4-hydroxy-2-phenylbutyl)-1-methylurea.

Molecular Properties

Compound Name1-butan-2-yl-3-(4-hydroxy-2-phenylbutyl)-1-methylurea
PubChem CID111455889
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name1-butan-2-yl-3-(4-hydroxy-2-phenylbutyl)-1-methylurea
SMILESCCC(C)N(C)C(=O)NCC(CCO)c1ccccc1
InChIInChI=1S/C16H26N2O2/c1-4-13(2)18(3)16(20)17-12-15(10-11-19)14-8-6-5-7-9-14/h5-9,13,15,19H,4,10-12H2,1-3H3,(H,17,20)
InChIKeyQZJZANDTNMXFFE-UHFFFAOYSA-N
XLogP2.59
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-cyclobutyl-3-(4-hydroxy-2-phenylbutyl)-1-methylurea
CID 111506748
1-cyclohexyl-3-(4-hydroxy-2-phenylbutyl)-1-methylurea
CID 111455932
4-ethylsulfanyl-N-(4-hydroxy-2-phenylbutyl)benzamide
CID 110000117
3-amino-N-(4-hydroxy-2-phenylbutyl)-3-phenylpropanamide
CID 119951620
3-[[methyl(pentan-3-yl)carbamoyl]amino]-2-phenylpropanoic acid
CID 62877970
N-[(2S)-4-hydroxy-2-phenylbutyl]cyclopent-3-ene-1-carboxamide
CID 97054329
1-(2,6-dimethylphenyl)-3-(4-hydroxy-2-phenylbutyl)urea
CID 111452788
1-ethyl-1-methyl-3-[(2S)-2-phenylpropyl]urea
CID 97028200
3-butyl-1-methyl-1-(1-phenylethyl)urea
CID 102439407
1-ethyl-3-(5-hydroxy-3-phenylpentyl)urea
CID 121112411
2-amino-N-(4-hydroxy-2-phenylbutyl)-2-(4-methylphenyl)acetamide;hydrochloride
CID 120668549
5-[(4-hydroxy-2-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid
CID 120685644

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-(4-hydroxy-2-phenylbutyl)-1-methylurea?
The IUPAC name of 1-butan-2-yl-3-(4-hydroxy-2-phenylbutyl)-1-methylurea (CID 111455889) is 1-butan-2-yl-3-(4-hydroxy-2-phenylbutyl)-1-methylurea.
What is the SMILES notation for 1-butan-2-yl-3-(4-hydroxy-2-phenylbutyl)-1-methylurea?
The canonical SMILES for 1-butan-2-yl-3-(4-hydroxy-2-phenylbutyl)-1-methylurea is CCC(C)N(C)C(=O)NCC(CCO)c1ccccc1.
What is the InChIKey of 1-butan-2-yl-3-(4-hydroxy-2-phenylbutyl)-1-methylurea?
The InChIKey is QZJZANDTNMXFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-4-13(2)18(3)16(20)17-12-15(10-11-19)14-8-6-5-7-9-14/h5-9,13,15,19H,4,10-12H2,1-3H3,(H,17,20).
What are the key properties of 1-butan-2-yl-3-(4-hydroxy-2-phenylbutyl)-1-methylurea?
1-butan-2-yl-3-(4-hydroxy-2-phenylbutyl)-1-methylurea has a molecular weight of 278.40 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-(4-hydroxy-2-phenylbutyl)-1-methylurea is sourced from PubChem (CID 111455889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).