1-(4-butoxyphenyl)-3-(3,3-dimethylbutan-2-yl)urea

C17H28N2O2 — CID 3856337

IUPAC1-(4-butoxyphenyl)-3-(3,3-dimethylbutan-2-yl)urea
SMILESCCCCOc1ccc(NC(=O)NC(C)C(C)(C)C)cc1
InChIInChI=1S/C17H28N2O2/c1-6-7-12-21-15-10-8-14(9-11-15)19-16(20)18-13(2)17(3,4)5/h8-11,13H,6-7,12H2,1-5H3,(H2,18,19,20)
InChIKeyRCGZAWYTUNXXOZ-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.42
Rot. Bonds6

About 1-(4-butoxyphenyl)-3-(3,3-dimethylbutan-2-yl)urea

1-(4-butoxyphenyl)-3-(3,3-dimethylbutan-2-yl)urea (PubChem CID 3856337) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)-3-(3,3-dimethylbutan-2-yl)urea.

Molecular Properties

Compound Name1-(4-butoxyphenyl)-3-(3,3-dimethylbutan-2-yl)urea
PubChem CID3856337
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name1-(4-butoxyphenyl)-3-(3,3-dimethylbutan-2-yl)urea
SMILESCCCCOc1ccc(NC(=O)NC(C)C(C)(C)C)cc1
InChIInChI=1S/C17H28N2O2/c1-6-7-12-21-15-10-8-14(9-11-15)19-16(20)18-13(2)17(3,4)5/h8-11,13H,6-7,12H2,1-5H3,(H2,18,19,20)
InChIKeyRCGZAWYTUNXXOZ-UHFFFAOYSA-N
XLogP4.42
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-butoxyphenyl)-3-methylurea
CID 127511148
1-(4-butoxyphenyl)-3-(3-hydroxy-4,4-dimethylpentyl)urea
CID 90523657
1-benzhydryl-3-(4-decoxyphenyl)urea
CID 4304974
(2S)-2-[(4-propoxyphenyl)carbamoylamino]propanoic acid
CID 55059835
2-bromo-N-(4-butoxyphenyl)-2-methylpropanamide
CID 71668805
1-butan-2-yl-3-[4-(2-methoxyethoxy)phenyl]urea
CID 47202620
4-[(4-butoxyphenyl)carbamoyloxy]butyl N-(4-butoxyphenyl)carbamate
CID 122381911
2-hydroxy-2-methyl-3-[(4-propoxyphenyl)carbamoylamino]propanoic acid
CID 66174903
2-[4-(3,3-dimethylbutan-2-ylcarbamoylamino)phenyl]acetic acid
CID 104829403
N-[(4-heptoxyphenyl)carbamothioyl]-2,2-dimethylpropanamide
CID 4951646
N-[4-(4-pentoxybutoxy)phenyl]acetamide
CID 142679131
N-(4-butoxyphenyl)-2,2,2-trifluoroacetamide
CID 5133373

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxyphenyl)-3-(3,3-dimethylbutan-2-yl)urea?
The IUPAC name of 1-(4-butoxyphenyl)-3-(3,3-dimethylbutan-2-yl)urea (CID 3856337) is 1-(4-butoxyphenyl)-3-(3,3-dimethylbutan-2-yl)urea.
What is the SMILES notation for 1-(4-butoxyphenyl)-3-(3,3-dimethylbutan-2-yl)urea?
The canonical SMILES for 1-(4-butoxyphenyl)-3-(3,3-dimethylbutan-2-yl)urea is CCCCOc1ccc(NC(=O)NC(C)C(C)(C)C)cc1.
What is the InChIKey of 1-(4-butoxyphenyl)-3-(3,3-dimethylbutan-2-yl)urea?
The InChIKey is RCGZAWYTUNXXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-6-7-12-21-15-10-8-14(9-11-15)19-16(20)18-13(2)17(3,4)5/h8-11,13H,6-7,12H2,1-5H3,(H2,18,19,20).
What are the key properties of 1-(4-butoxyphenyl)-3-(3,3-dimethylbutan-2-yl)urea?
1-(4-butoxyphenyl)-3-(3,3-dimethylbutan-2-yl)urea has a molecular weight of 292.42 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxyphenyl)-3-(3,3-dimethylbutan-2-yl)urea is sourced from PubChem (CID 3856337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).