1-(4-hydroxy-2-methylbutyl)-3-[4-(3-methylbutoxy)phenyl]urea

C17H28N2O3 — CID 111521334

IUPAC1-(4-hydroxy-2-methylbutyl)-3-[4-(3-methylbutoxy)phenyl]urea
SMILESCC(C)CCOc1ccc(NC(=O)NCC(C)CCO)cc1
InChIInChI=1S/C17H28N2O3/c1-13(2)9-11-22-16-6-4-15(5-7-16)19-17(21)18-12-14(3)8-10-20/h4-7,13-14,20H,8-12H2,1-3H3,(H2,18,19,21)
InChIKeyNGMPXOPHEJKXEJ-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.25
Rot. Bonds9

About 1-(4-hydroxy-2-methylbutyl)-3-[4-(3-methylbutoxy)phenyl]urea

1-(4-hydroxy-2-methylbutyl)-3-[4-(3-methylbutoxy)phenyl]urea (PubChem CID 111521334) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is 1-(4-hydroxy-2-methylbutyl)-3-[4-(3-methylbutoxy)phenyl]urea.

Molecular Properties

Compound Name1-(4-hydroxy-2-methylbutyl)-3-[4-(3-methylbutoxy)phenyl]urea
PubChem CID111521334
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Name1-(4-hydroxy-2-methylbutyl)-3-[4-(3-methylbutoxy)phenyl]urea
SMILESCC(C)CCOc1ccc(NC(=O)NCC(C)CCO)cc1
InChIInChI=1S/C17H28N2O3/c1-13(2)9-11-22-16-6-4-15(5-7-16)19-17(21)18-12-14(3)8-10-20/h4-7,13-14,20H,8-12H2,1-3H3,(H2,18,19,21)
InChIKeyNGMPXOPHEJKXEJ-UHFFFAOYSA-N
XLogP3.25
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-ethylphenyl)-3-(4-hydroxy-2-methylbutyl)urea
CID 111473009
1-(4-hydroxy-2-methylbutyl)-3-(4-phenylphenyl)urea
CID 111472820
1-[4-(3-fluorophenoxy)phenyl]-3-(4-hydroxy-2-methylbutyl)urea
CID 111473971
3-amino-2-methyl-N-[4-(3-methylbutoxy)phenyl]butanamide
CID 120501367
1-(4-hydroxy-2-methylbutyl)-3-(3-prop-2-ynoxyphenyl)urea
CID 111474745
methyl 3-[4-(3-methylbutoxy)anilino]-3-oxopropanoate
CID 28638022
N-(4-hydroxy-2-methylbutyl)-3-(4-methoxyphenoxy)propanamide
CID 66109025
3-(4-aminophenoxy)-N-(4-hydroxy-2-methylbutyl)propanamide
CID 66089630
1-[3-(difluoromethoxy)phenyl]-3-(4-hydroxy-2-methylbutyl)urea
CID 111473727
1-(4-hydroxy-2-methylbutyl)-3-[2-(phenoxymethyl)phenyl]urea
CID 111474002
2-(4-methoxyphenoxy)-N-[4-(3-methylbutoxy)phenyl]acetamide
CID 4949852
2-bromo-N-[4-[4-(3-methylbutoxy)anilino]phenyl]acetamide
CID 24832146

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2-methylbutyl)-3-[4-(3-methylbutoxy)phenyl]urea?
The IUPAC name of 1-(4-hydroxy-2-methylbutyl)-3-[4-(3-methylbutoxy)phenyl]urea (CID 111521334) is 1-(4-hydroxy-2-methylbutyl)-3-[4-(3-methylbutoxy)phenyl]urea.
What is the SMILES notation for 1-(4-hydroxy-2-methylbutyl)-3-[4-(3-methylbutoxy)phenyl]urea?
The canonical SMILES for 1-(4-hydroxy-2-methylbutyl)-3-[4-(3-methylbutoxy)phenyl]urea is CC(C)CCOc1ccc(NC(=O)NCC(C)CCO)cc1.
What is the InChIKey of 1-(4-hydroxy-2-methylbutyl)-3-[4-(3-methylbutoxy)phenyl]urea?
The InChIKey is NGMPXOPHEJKXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-13(2)9-11-22-16-6-4-15(5-7-16)19-17(21)18-12-14(3)8-10-20/h4-7,13-14,20H,8-12H2,1-3H3,(H2,18,19,21).
What are the key properties of 1-(4-hydroxy-2-methylbutyl)-3-[4-(3-methylbutoxy)phenyl]urea?
1-(4-hydroxy-2-methylbutyl)-3-[4-(3-methylbutoxy)phenyl]urea has a molecular weight of 308.42 g/mol, XLogP of 3.25, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-2-methylbutyl)-3-[4-(3-methylbutoxy)phenyl]urea is sourced from PubChem (CID 111521334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).