1-benzyl-3-[(E)-3,3-dimethylbut-1-enyl]-1-phenylurea

C20H24N2O — CID 108911461

IUPAC1-benzyl-3-[(E)-3,3-dimethylbut-1-enyl]-1-phenylurea
SMILESCC(C)(C)/C=C/NC(=O)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C20H24N2O/c1-20(2,3)14-15-21-19(23)22(18-12-8-5-9-13-18)16-17-10-6-4-7-11-17/h4-15H,16H2,1-3H3,(H,21,23)/b15-14+
InChIKeyVOXKPAGHCVAQEQ-CCEZHUSRSA-N
MW308.43 g/mol
LogP4.96
Rot. Bonds4

About 1-benzyl-3-[(E)-3,3-dimethylbut-1-enyl]-1-phenylurea

1-benzyl-3-[(E)-3,3-dimethylbut-1-enyl]-1-phenylurea (PubChem CID 108911461) has the molecular formula C20H24N2O and a molecular weight of 308.43 g/mol. Its IUPAC name is 1-benzyl-3-[(E)-3,3-dimethylbut-1-enyl]-1-phenylurea.

Molecular Properties

Compound Name1-benzyl-3-[(E)-3,3-dimethylbut-1-enyl]-1-phenylurea
PubChem CID108911461
Molecular FormulaC20H24N2O
Molecular Weight308.43 g/mol
Exact Mass308.19
IUPAC Name1-benzyl-3-[(E)-3,3-dimethylbut-1-enyl]-1-phenylurea
SMILESCC(C)(C)/C=C/NC(=O)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C20H24N2O/c1-20(2,3)14-15-21-19(23)22(18-12-8-5-9-13-18)16-17-10-6-4-7-11-17/h4-15H,16H2,1-3H3,(H,21,23)/b15-14+
InChIKeyVOXKPAGHCVAQEQ-CCEZHUSRSA-N
XLogP4.96
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-benzyl-3-[(E)-3,3-dimethylbut-1-enyl]-1-ethylurea
CID 108911414
1-benzyl-3-[(E)-2-cyclopentylprop-1-enyl]-1-phenylurea
CID 108914017
N'-benzyl-N,N-diethyl-N'-phenylpropanediamide
CID 108951133
4-[benzyl(methyl)amino]-4-prop-2-enoylhepta-1,6-diene-3,5-dione
CID 175740465
N,N'-dibenzyl-N-ethyl-N'-phenylpropanediamide
CID 108947400
N'-benzyl-N-(1-hydroxy-2-methylpropan-2-yl)-N'-phenyloxamide
CID 108528299
N-[3-(N-benzylanilino)-3-oxopropyl]-2,2-dimethylpropanamide
CID 24630749
1-benzyl-3-(phenoxymethyl)-1-phenylurea
CID 108888948
(E)-4-(N-benzylanilino)-4-oxobut-2-enoic acid
CID 27407094
1-benzyl-3-[2-(2-fluorophenyl)ethyl]-1-phenylurea
CID 108900086
1-benzyl-3-cyclohexyl-1-phenylurea
CID 602977
1-benzyl-3-[(4-fluorophenyl)methyl]-1-phenylurea
CID 108867698

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(E)-3,3-dimethylbut-1-enyl]-1-phenylurea?
The IUPAC name of 1-benzyl-3-[(E)-3,3-dimethylbut-1-enyl]-1-phenylurea (CID 108911461) is 1-benzyl-3-[(E)-3,3-dimethylbut-1-enyl]-1-phenylurea.
What is the SMILES notation for 1-benzyl-3-[(E)-3,3-dimethylbut-1-enyl]-1-phenylurea?
The canonical SMILES for 1-benzyl-3-[(E)-3,3-dimethylbut-1-enyl]-1-phenylurea is CC(C)(C)/C=C/NC(=O)N(Cc1ccccc1)c1ccccc1.
What is the InChIKey of 1-benzyl-3-[(E)-3,3-dimethylbut-1-enyl]-1-phenylurea?
The InChIKey is VOXKPAGHCVAQEQ-CCEZHUSRSA-N. The full InChI is InChI=1S/C20H24N2O/c1-20(2,3)14-15-21-19(23)22(18-12-8-5-9-13-18)16-17-10-6-4-7-11-17/h4-15H,16H2,1-3H3,(H,21,23)/b15-14+.
What are the key properties of 1-benzyl-3-[(E)-3,3-dimethylbut-1-enyl]-1-phenylurea?
1-benzyl-3-[(E)-3,3-dimethylbut-1-enyl]-1-phenylurea has a molecular weight of 308.43 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(E)-3,3-dimethylbut-1-enyl]-1-phenylurea is sourced from PubChem (CID 108911461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).