1-(4-butoxyphenyl)-3-(3-hydroxy-4,4-dimethylpentyl)urea

C18H30N2O3 — CID 90523657

IUPAC1-(4-butoxyphenyl)-3-(3-hydroxy-4,4-dimethylpentyl)urea
SMILESCCCCOc1ccc(NC(=O)NCCC(O)C(C)(C)C)cc1
InChIInChI=1S/C18H30N2O3/c1-5-6-13-23-15-9-7-14(8-10-15)20-17(22)19-12-11-16(21)18(2,3)4/h7-10,16,21H,5-6,11-13H2,1-4H3,(H2,19,20,22)
InChIKeyPAUDJLGNECDRFI-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.78
Rot. Bonds8

About 1-(4-butoxyphenyl)-3-(3-hydroxy-4,4-dimethylpentyl)urea

1-(4-butoxyphenyl)-3-(3-hydroxy-4,4-dimethylpentyl)urea (PubChem CID 90523657) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)-3-(3-hydroxy-4,4-dimethylpentyl)urea.

Molecular Properties

Compound Name1-(4-butoxyphenyl)-3-(3-hydroxy-4,4-dimethylpentyl)urea
PubChem CID90523657
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Name1-(4-butoxyphenyl)-3-(3-hydroxy-4,4-dimethylpentyl)urea
SMILESCCCCOc1ccc(NC(=O)NCCC(O)C(C)(C)C)cc1
InChIInChI=1S/C18H30N2O3/c1-5-6-13-23-15-9-7-14(8-10-15)20-17(22)19-12-11-16(21)18(2,3)4/h7-10,16,21H,5-6,11-13H2,1-4H3,(H2,19,20,22)
InChIKeyPAUDJLGNECDRFI-UHFFFAOYSA-N
XLogP3.78
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-methoxyethoxy)phenyl]-3-pentylurea
CID 47202619
1-(4-butoxyphenyl)-3-(3,3-dimethylbutan-2-yl)urea
CID 3856337
1-[4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-hexylurea
CID 129396089
1-butyl-3-[4-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]urea
CID 129396086
2-hydroxy-2-methyl-3-[(4-propoxyphenyl)carbamoylamino]propanoic acid
CID 66174903
1-(4-butoxyphenyl)-3-methylurea
CID 127511148
1-[4-(2-aminoethoxy)phenyl]-3-propylurea
CID 43175658
1-ethyl-3-(4-propoxyphenyl)urea
CID 115881886
1-dodecyl-3-(4-methoxyphenyl)urea
CID 172727415
1-(4-butoxyphenyl)-4,4-dimethylpentan-3-ol
CID 82184926
2-bromo-N-(4-butoxyphenyl)-2-methylpropanamide
CID 71668805
1-(4-tert-butylphenyl)-3-[2-(4-ethylphenoxy)ethyl]urea
CID 112972107

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxyphenyl)-3-(3-hydroxy-4,4-dimethylpentyl)urea?
The IUPAC name of 1-(4-butoxyphenyl)-3-(3-hydroxy-4,4-dimethylpentyl)urea (CID 90523657) is 1-(4-butoxyphenyl)-3-(3-hydroxy-4,4-dimethylpentyl)urea.
What is the SMILES notation for 1-(4-butoxyphenyl)-3-(3-hydroxy-4,4-dimethylpentyl)urea?
The canonical SMILES for 1-(4-butoxyphenyl)-3-(3-hydroxy-4,4-dimethylpentyl)urea is CCCCOc1ccc(NC(=O)NCCC(O)C(C)(C)C)cc1.
What is the InChIKey of 1-(4-butoxyphenyl)-3-(3-hydroxy-4,4-dimethylpentyl)urea?
The InChIKey is PAUDJLGNECDRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O3/c1-5-6-13-23-15-9-7-14(8-10-15)20-17(22)19-12-11-16(21)18(2,3)4/h7-10,16,21H,5-6,11-13H2,1-4H3,(H2,19,20,22).
What are the key properties of 1-(4-butoxyphenyl)-3-(3-hydroxy-4,4-dimethylpentyl)urea?
1-(4-butoxyphenyl)-3-(3-hydroxy-4,4-dimethylpentyl)urea has a molecular weight of 322.45 g/mol, XLogP of 3.78, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxyphenyl)-3-(3-hydroxy-4,4-dimethylpentyl)urea is sourced from PubChem (CID 90523657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).