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

C14H21FN2O2 — CID 110775669

IUPAC1-tert-butyl-3-[2-(3-fluoro-4-methoxyphenyl)ethyl]urea
SMILESCOc1ccc(CCNC(=O)NC(C)(C)C)cc1F
InChIInChI=1S/C14H21FN2O2/c1-14(2,3)17-13(18)16-8-7-10-5-6-12(19-4)11(15)9-10/h5-6,9H,7-8H2,1-4H3,(H2,16,17,18)
InChIKeyKTYMVWHNBAKKEF-UHFFFAOYSA-N
MW268.33 g/mol
LogP2.47
Rot. Bonds4

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

1-tert-butyl-3-[2-(3-fluoro-4-methoxyphenyl)ethyl]urea (PubChem CID 110775669) has the molecular formula C14H21FN2O2 and a molecular weight of 268.33 g/mol. Its IUPAC name is 1-tert-butyl-3-[2-(3-fluoro-4-methoxyphenyl)ethyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[2-(3-fluoro-4-methoxyphenyl)ethyl]urea
PubChem CID110775669
Molecular FormulaC14H21FN2O2
Molecular Weight268.33 g/mol
Exact Mass268.16
IUPAC Name1-tert-butyl-3-[2-(3-fluoro-4-methoxyphenyl)ethyl]urea
SMILESCOc1ccc(CCNC(=O)NC(C)(C)C)cc1F
InChIInChI=1S/C14H21FN2O2/c1-14(2,3)17-13(18)16-8-7-10-5-6-12(19-4)11(15)9-10/h5-6,9H,7-8H2,1-4H3,(H2,16,17,18)
InChIKeyKTYMVWHNBAKKEF-UHFFFAOYSA-N
XLogP2.47
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,2-dimethylpropyl)-3-[2-(3-fluoro-4-methoxyphenyl)ethyl]urea
CID 110775671
2-amino-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-2-methylpentanamide
CID 119774865
(2R)-2-amino-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]propanamide;hydrochloride
CID 119318455
1-tert-butyl-3-[2-(4-ethoxy-3-methylphenyl)ethyl]urea
CID 110775842
3-amino-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-2-methylbutanamide
CID 120500446
3-amino-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]propanamide;hydrochloride
CID 119318444
N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-3,5-dimethoxybenzamide
CID 110787525
4-amino-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]butanamide;hydrochloride
CID 119318463
N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-2-(hydroxymethyl)butanamide
CID 115186690
N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-2-(propan-2-ylamino)acetamide
CID 115158297
N'-[2-(3-fluoro-4-methoxyphenyl)ethyl]-N-(2-phenylethyl)hexanediamide
CID 21282395
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(3-fluoro-4-methoxyphenyl)methyl]urea
CID 86928622

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[2-(3-fluoro-4-methoxyphenyl)ethyl]urea?
The IUPAC name of 1-tert-butyl-3-[2-(3-fluoro-4-methoxyphenyl)ethyl]urea (CID 110775669) is 1-tert-butyl-3-[2-(3-fluoro-4-methoxyphenyl)ethyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[2-(3-fluoro-4-methoxyphenyl)ethyl]urea?
The canonical SMILES for 1-tert-butyl-3-[2-(3-fluoro-4-methoxyphenyl)ethyl]urea is COc1ccc(CCNC(=O)NC(C)(C)C)cc1F.
What is the InChIKey of 1-tert-butyl-3-[2-(3-fluoro-4-methoxyphenyl)ethyl]urea?
The InChIKey is KTYMVWHNBAKKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O2/c1-14(2,3)17-13(18)16-8-7-10-5-6-12(19-4)11(15)9-10/h5-6,9H,7-8H2,1-4H3,(H2,16,17,18).
What are the key properties of 1-tert-butyl-3-[2-(3-fluoro-4-methoxyphenyl)ethyl]urea?
1-tert-butyl-3-[2-(3-fluoro-4-methoxyphenyl)ethyl]urea has a molecular weight of 268.33 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[2-(3-fluoro-4-methoxyphenyl)ethyl]urea is sourced from PubChem (CID 110775669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).