1-[(E)-2,3-dimethylbut-1-enyl]-3-[1-(4-methoxyphenyl)ethyl]urea

C16H24N2O2 — CID 108914630

IUPAC1-[(E)-2,3-dimethylbut-1-enyl]-3-[1-(4-methoxyphenyl)ethyl]urea
SMILESCOc1ccc(C(C)NC(=O)N/C=C(\C)C(C)C)cc1
InChIInChI=1S/C16H24N2O2/c1-11(2)12(3)10-17-16(19)18-13(4)14-6-8-15(20-5)9-7-14/h6-11,13H,1-5H3,(H2,17,18,19)/b12-10+
InChIKeyBRMFGFIABPEXBB-ZRDIBKRKSA-N
MW276.38 g/mol
LogP3.62
Rot. Bonds5

About 1-[(E)-2,3-dimethylbut-1-enyl]-3-[1-(4-methoxyphenyl)ethyl]urea

1-[(E)-2,3-dimethylbut-1-enyl]-3-[1-(4-methoxyphenyl)ethyl]urea (PubChem CID 108914630) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 1-[(E)-2,3-dimethylbut-1-enyl]-3-[1-(4-methoxyphenyl)ethyl]urea.

Molecular Properties

Compound Name1-[(E)-2,3-dimethylbut-1-enyl]-3-[1-(4-methoxyphenyl)ethyl]urea
PubChem CID108914630
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name1-[(E)-2,3-dimethylbut-1-enyl]-3-[1-(4-methoxyphenyl)ethyl]urea
SMILESCOc1ccc(C(C)NC(=O)N/C=C(\C)C(C)C)cc1
InChIInChI=1S/C16H24N2O2/c1-11(2)12(3)10-17-16(19)18-13(4)14-6-8-15(20-5)9-7-14/h6-11,13H,1-5H3,(H2,17,18,19)/b12-10+
InChIKeyBRMFGFIABPEXBB-ZRDIBKRKSA-N
XLogP3.62
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(E)-3,3-dimethylbut-1-enyl]-3-[1-(4-methoxyphenyl)ethyl]urea
CID 108911328
1-[1-(4-methoxyphenyl)ethyl]-3-[(E)-2-(2-methylphenyl)ethenyl]urea
CID 108903526
2-(4-methoxyphenyl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 94843836
1-[(E)-2-(4-chlorophenyl)ethenyl]-3-[1-(4-methoxyphenyl)ethyl]urea
CID 108908365
1-(methoxymethyl)-3-[1-(4-methoxyphenyl)ethyl]urea
CID 108893562
1-(3,5-dimethoxyphenyl)-3-[1-(4-methoxyphenyl)ethyl]urea
CID 108869400
1-[(1R)-1-(4-methoxyphenyl)ethyl]-3-phenylurea
CID 28958845
3-amino-N-[(1S)-1-(4-methoxyphenyl)ethyl]but-2-enamide
CID 67417518
1-N,4-N-bis[(1S)-1-(4-methoxyphenyl)ethyl]benzene-1,4-dicarboxamide
CID 2211003
(E)-N-[(1S)-1-(4-methoxyphenyl)ethyl]but-2-enamide
CID 81370657
(2S,3R)-3-hydroxy-2-[1-(4-methoxyphenyl)ethylcarbamoylamino]butanoic acid
CID 104966379
N-[1-(4-methoxyphenyl)ethyl]-2,2-dimethylpropanamide
CID 17330111

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2,3-dimethylbut-1-enyl]-3-[1-(4-methoxyphenyl)ethyl]urea?
The IUPAC name of 1-[(E)-2,3-dimethylbut-1-enyl]-3-[1-(4-methoxyphenyl)ethyl]urea (CID 108914630) is 1-[(E)-2,3-dimethylbut-1-enyl]-3-[1-(4-methoxyphenyl)ethyl]urea.
What is the SMILES notation for 1-[(E)-2,3-dimethylbut-1-enyl]-3-[1-(4-methoxyphenyl)ethyl]urea?
The canonical SMILES for 1-[(E)-2,3-dimethylbut-1-enyl]-3-[1-(4-methoxyphenyl)ethyl]urea is COc1ccc(C(C)NC(=O)N/C=C(\C)C(C)C)cc1.
What is the InChIKey of 1-[(E)-2,3-dimethylbut-1-enyl]-3-[1-(4-methoxyphenyl)ethyl]urea?
The InChIKey is BRMFGFIABPEXBB-ZRDIBKRKSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-11(2)12(3)10-17-16(19)18-13(4)14-6-8-15(20-5)9-7-14/h6-11,13H,1-5H3,(H2,17,18,19)/b12-10+.
What are the key properties of 1-[(E)-2,3-dimethylbut-1-enyl]-3-[1-(4-methoxyphenyl)ethyl]urea?
1-[(E)-2,3-dimethylbut-1-enyl]-3-[1-(4-methoxyphenyl)ethyl]urea has a molecular weight of 276.38 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2,3-dimethylbut-1-enyl]-3-[1-(4-methoxyphenyl)ethyl]urea is sourced from PubChem (CID 108914630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).