1-tert-butyl-3-[4-(2-methoxyphenyl)butyl]urea

C16H26N2O2 — CID 110661390

IUPAC1-tert-butyl-3-[4-(2-methoxyphenyl)butyl]urea
SMILESCOc1ccccc1CCCCNC(=O)NC(C)(C)C
InChIInChI=1S/C16H26N2O2/c1-16(2,3)18-15(19)17-12-8-7-10-13-9-5-6-11-14(13)20-4/h5-6,9,11H,7-8,10,12H2,1-4H3,(H2,17,18,19)
InChIKeyGYRSMHCEOSAVQA-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.12
Rot. Bonds6

About 1-tert-butyl-3-[4-(2-methoxyphenyl)butyl]urea

1-tert-butyl-3-[4-(2-methoxyphenyl)butyl]urea (PubChem CID 110661390) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 1-tert-butyl-3-[4-(2-methoxyphenyl)butyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[4-(2-methoxyphenyl)butyl]urea
PubChem CID110661390
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name1-tert-butyl-3-[4-(2-methoxyphenyl)butyl]urea
SMILESCOc1ccccc1CCCCNC(=O)NC(C)(C)C
InChIInChI=1S/C16H26N2O2/c1-16(2,3)18-15(19)17-12-8-7-10-13-9-5-6-11-14(13)20-4/h5-6,9,11H,7-8,10,12H2,1-4H3,(H2,17,18,19)
InChIKeyGYRSMHCEOSAVQA-UHFFFAOYSA-N
XLogP3.12
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.12
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

N-[4-[2-(2-methoxyphenyl)ethylcarbamoylamino]butyl]acetamide
CID 110609793
2-[2-(2-methoxyphenyl)ethylcarbamoylamino]-2-methylbutanoic acid
CID 106262032
1-[2-(4-chlorophenyl)propan-2-yl]-3-[2-(2-methoxyphenyl)ethyl]urea
CID 113216281
N-[2-(2-methoxyphenyl)ethyl]-2,2-dimethylpropanamide
CID 15179102
N-butyl-N'-[2-(2-methoxyphenyl)ethyl]-2,2-dimethylpropanediamide
CID 108957803
(2-methoxyphenyl) 2-(tert-butylcarbamoylamino)acetate
CID 110671038
N-(4-hydroxybutyl)-3-(2-methoxyphenyl)propanamide
CID 106843312
1-hexyl-3-[(2-methoxyphenyl)methyl]urea
CID 30694177
3-amino-N-[2-(2-methoxyphenyl)ethyl]-2,2,3-trimethylbutanamide
CID 106260825
1-[3-(diethylamino)propyl]-3-[2-(2-methoxyphenyl)ethyl]urea
CID 108899894
1-[3-(2-ethoxyphenyl)propyl]-3-(2-methoxyphenyl)urea
CID 100747319
1-(2,6-dimethoxyphenyl)-3-[2-(2-methoxyphenyl)ethyl]urea
CID 108868095

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[4-(2-methoxyphenyl)butyl]urea?
The IUPAC name of 1-tert-butyl-3-[4-(2-methoxyphenyl)butyl]urea (CID 110661390) is 1-tert-butyl-3-[4-(2-methoxyphenyl)butyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[4-(2-methoxyphenyl)butyl]urea?
The canonical SMILES for 1-tert-butyl-3-[4-(2-methoxyphenyl)butyl]urea is COc1ccccc1CCCCNC(=O)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-[4-(2-methoxyphenyl)butyl]urea?
The InChIKey is GYRSMHCEOSAVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-16(2,3)18-15(19)17-12-8-7-10-13-9-5-6-11-14(13)20-4/h5-6,9,11H,7-8,10,12H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-tert-butyl-3-[4-(2-methoxyphenyl)butyl]urea?
1-tert-butyl-3-[4-(2-methoxyphenyl)butyl]urea has a molecular weight of 278.40 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[4-(2-methoxyphenyl)butyl]urea is sourced from PubChem (CID 110661390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).