1-[(E)-2-cyclopropylethenyl]-3-(4-phenylbutyl)urea

C16H22N2O — CID 108916022

IUPAC1-[(E)-2-cyclopropylethenyl]-3-(4-phenylbutyl)urea
SMILESO=C(N/C=C/C1CC1)NCCCCc1ccccc1
InChIInChI=1S/C16H22N2O/c19-16(18-13-11-15-9-10-15)17-12-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,11,13,15H,4-5,8-10,12H2,(H2,17,18,19)/b13-11+
InChIKeyHIWSGMJMDHZYSI-ACCUITESSA-N
MW258.36 g/mol
LogP3.23
Rot. Bonds7

About 1-[(E)-2-cyclopropylethenyl]-3-(4-phenylbutyl)urea

1-[(E)-2-cyclopropylethenyl]-3-(4-phenylbutyl)urea (PubChem CID 108916022) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 1-[(E)-2-cyclopropylethenyl]-3-(4-phenylbutyl)urea.

Molecular Properties

Compound Name1-[(E)-2-cyclopropylethenyl]-3-(4-phenylbutyl)urea
PubChem CID108916022
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name1-[(E)-2-cyclopropylethenyl]-3-(4-phenylbutyl)urea
SMILESO=C(N/C=C/C1CC1)NCCCCc1ccccc1
InChIInChI=1S/C16H22N2O/c19-16(18-13-11-15-9-10-15)17-12-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,11,13,15H,4-5,8-10,12H2,(H2,17,18,19)/b13-11+
InChIKeyHIWSGMJMDHZYSI-ACCUITESSA-N
XLogP3.23
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-cyclopropyl-3-(4-phenylbutyl)urea
CID 108887631
1-benzyl-3-[(E)-2-cyclopentylethenyl]urea
CID 108911687
1-[(E)-2-cyclopropylethenyl]-3-[2-(2-fluorophenyl)ethyl]urea
CID 108916003
1-[(E)-2-(2-bromophenyl)ethenyl]-3-(4-phenylbutyl)urea
CID 108905287
1-(oxan-4-yl)-3-(4-phenylbutyl)urea
CID 118398503
1-[(E)-2-cyclopentylethenyl]-3-[2-(4-fluorophenyl)ethyl]urea
CID 108911893
1-[(E)-2-cyclopentylethenyl]-3-[2-(3-fluorophenyl)ethyl]urea
CID 108911960
8-phenyloctylcarbamic acid
CID 90271205
4-(5-phenylpentylcarbamoylamino)butanoic acid
CID 122000470
3-(5-phenylpentylcarbamoylamino)propanoic acid
CID 122000469
1-(dicyclopropylmethyl)-3-(3-phenylpropyl)urea
CID 36509029
1-(2-cyclopentylethyl)-3-(3-phenylpropyl)urea
CID 55570336

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-cyclopropylethenyl]-3-(4-phenylbutyl)urea?
The IUPAC name of 1-[(E)-2-cyclopropylethenyl]-3-(4-phenylbutyl)urea (CID 108916022) is 1-[(E)-2-cyclopropylethenyl]-3-(4-phenylbutyl)urea.
What is the SMILES notation for 1-[(E)-2-cyclopropylethenyl]-3-(4-phenylbutyl)urea?
The canonical SMILES for 1-[(E)-2-cyclopropylethenyl]-3-(4-phenylbutyl)urea is O=C(N/C=C/C1CC1)NCCCCc1ccccc1.
What is the InChIKey of 1-[(E)-2-cyclopropylethenyl]-3-(4-phenylbutyl)urea?
The InChIKey is HIWSGMJMDHZYSI-ACCUITESSA-N. The full InChI is InChI=1S/C16H22N2O/c19-16(18-13-11-15-9-10-15)17-12-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,11,13,15H,4-5,8-10,12H2,(H2,17,18,19)/b13-11+.
What are the key properties of 1-[(E)-2-cyclopropylethenyl]-3-(4-phenylbutyl)urea?
1-[(E)-2-cyclopropylethenyl]-3-(4-phenylbutyl)urea has a molecular weight of 258.36 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-cyclopropylethenyl]-3-(4-phenylbutyl)urea is sourced from PubChem (CID 108916022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).