1-butan-2-yl-3-[(E)-2-(3-methylphenyl)ethenyl]urea

C14H20N2O — CID 108905352

IUPAC1-butan-2-yl-3-[(E)-2-(3-methylphenyl)ethenyl]urea
SMILESCCC(C)NC(=O)N/C=C/c1cccc(C)c1
InChIInChI=1S/C14H20N2O/c1-4-12(3)16-14(17)15-9-8-13-7-5-6-11(2)10-13/h5-10,12H,4H2,1-3H3,(H2,15,16,17)/b9-8+
InChIKeyTVRMOQLQBGHXSS-CMDGGOBGSA-N
MW232.33 g/mol
LogP3.06
Rot. Bonds4

About 1-butan-2-yl-3-[(E)-2-(3-methylphenyl)ethenyl]urea

1-butan-2-yl-3-[(E)-2-(3-methylphenyl)ethenyl]urea (PubChem CID 108905352) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 1-butan-2-yl-3-[(E)-2-(3-methylphenyl)ethenyl]urea.

Molecular Properties

Compound Name1-butan-2-yl-3-[(E)-2-(3-methylphenyl)ethenyl]urea
PubChem CID108905352
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name1-butan-2-yl-3-[(E)-2-(3-methylphenyl)ethenyl]urea
SMILESCCC(C)NC(=O)N/C=C/c1cccc(C)c1
InChIInChI=1S/C14H20N2O/c1-4-12(3)16-14(17)15-9-8-13-7-5-6-11(2)10-13/h5-10,12H,4H2,1-3H3,(H2,15,16,17)/b9-8+
InChIKeyTVRMOQLQBGHXSS-CMDGGOBGSA-N
XLogP3.06
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(E)-2-(3-methylphenyl)ethenyl]-3-prop-2-enylurea
CID 108905502
1-[4-(diethylamino)phenyl]-3-[(E)-2-(3-methylphenyl)ethenyl]urea
CID 108905550
1-[(E)-2-(3-methylphenyl)ethenyl]-3-pyrimidin-2-ylurea
CID 108905451
1-(2-hydroxyphenyl)-3-[(E)-2-(3-methylphenyl)ethenyl]urea
CID 108905408
1-[(4-bromophenyl)methyl]-3-[(E)-2-(3-methylphenyl)ethenyl]urea
CID 108905638
1-(4-acetylphenyl)-3-[(E)-2-(3-methylphenyl)ethenyl]urea
CID 108905411
1-(2-amino-4-methylphenyl)-3-[(E)-2-(3-methylphenyl)ethenyl]urea
CID 108905616
N-[(E)-2-(3-methylphenyl)ethenyl]azepane-1-carboxamide
CID 108905455
N-butan-2-yl-3-(3-chlorophenyl)prop-2-enamide
CID 4106127
1-(3-chloro-2-methylphenyl)-3-[(E)-2-(3-methylphenyl)ethenyl]urea
CID 108905323
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(E)-2-(3-methylphenyl)ethenyl]urea
CID 108905537
4-methyl-N-[(E)-2-(3-methylphenyl)ethenyl]piperazine-1-carboxamide
CID 108905426

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[(E)-2-(3-methylphenyl)ethenyl]urea?
The IUPAC name of 1-butan-2-yl-3-[(E)-2-(3-methylphenyl)ethenyl]urea (CID 108905352) is 1-butan-2-yl-3-[(E)-2-(3-methylphenyl)ethenyl]urea.
What is the SMILES notation for 1-butan-2-yl-3-[(E)-2-(3-methylphenyl)ethenyl]urea?
The canonical SMILES for 1-butan-2-yl-3-[(E)-2-(3-methylphenyl)ethenyl]urea is CCC(C)NC(=O)N/C=C/c1cccc(C)c1.
What is the InChIKey of 1-butan-2-yl-3-[(E)-2-(3-methylphenyl)ethenyl]urea?
The InChIKey is TVRMOQLQBGHXSS-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H20N2O/c1-4-12(3)16-14(17)15-9-8-13-7-5-6-11(2)10-13/h5-10,12H,4H2,1-3H3,(H2,15,16,17)/b9-8+.
What are the key properties of 1-butan-2-yl-3-[(E)-2-(3-methylphenyl)ethenyl]urea?
1-butan-2-yl-3-[(E)-2-(3-methylphenyl)ethenyl]urea has a molecular weight of 232.33 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[(E)-2-(3-methylphenyl)ethenyl]urea is sourced from PubChem (CID 108905352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).