1-butyl-3-[1-(3-prop-1-en-2-ylphenyl)ethyl]urea

C16H24N2O — CID 144583154

IUPAC1-butyl-3-[1-(3-prop-1-en-2-ylphenyl)ethyl]urea
SMILESC=C(C)c1cccc(C(C)NC(=O)NCCCC)c1
InChIInChI=1S/C16H24N2O/c1-5-6-10-17-16(19)18-13(4)15-9-7-8-14(11-15)12(2)3/h7-9,11,13H,2,5-6,10H2,1,3-4H3,(H2,17,18,19)
InChIKeyFSKZBIAQHMARRX-UHFFFAOYSA-N
MW260.38 g/mol
LogP3.88
Rot. Bonds6

About 1-butyl-3-[1-(3-prop-1-en-2-ylphenyl)ethyl]urea

1-butyl-3-[1-(3-prop-1-en-2-ylphenyl)ethyl]urea (PubChem CID 144583154) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 1-butyl-3-[1-(3-prop-1-en-2-ylphenyl)ethyl]urea.

Molecular Properties

Compound Name1-butyl-3-[1-(3-prop-1-en-2-ylphenyl)ethyl]urea
PubChem CID144583154
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name1-butyl-3-[1-(3-prop-1-en-2-ylphenyl)ethyl]urea
SMILESC=C(C)c1cccc(C(C)NC(=O)NCCCC)c1
InChIInChI=1S/C16H24N2O/c1-5-6-10-17-16(19)18-13(4)15-9-7-8-14(11-15)12(2)3/h7-9,11,13H,2,5-6,10H2,1,3-4H3,(H2,17,18,19)
InChIKeyFSKZBIAQHMARRX-UHFFFAOYSA-N
XLogP3.88
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.88
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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[1-(3-prop-1-en-2-ylphenyl)ethyl]urea?
The IUPAC name of 1-butyl-3-[1-(3-prop-1-en-2-ylphenyl)ethyl]urea (CID 144583154) is 1-butyl-3-[1-(3-prop-1-en-2-ylphenyl)ethyl]urea.
What is the SMILES notation for 1-butyl-3-[1-(3-prop-1-en-2-ylphenyl)ethyl]urea?
The canonical SMILES for 1-butyl-3-[1-(3-prop-1-en-2-ylphenyl)ethyl]urea is C=C(C)c1cccc(C(C)NC(=O)NCCCC)c1.
What is the InChIKey of 1-butyl-3-[1-(3-prop-1-en-2-ylphenyl)ethyl]urea?
The InChIKey is FSKZBIAQHMARRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-5-6-10-17-16(19)18-13(4)15-9-7-8-14(11-15)12(2)3/h7-9,11,13H,2,5-6,10H2,1,3-4H3,(H2,17,18,19).
What are the key properties of 1-butyl-3-[1-(3-prop-1-en-2-ylphenyl)ethyl]urea?
1-butyl-3-[1-(3-prop-1-en-2-ylphenyl)ethyl]urea has a molecular weight of 260.38 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[1-(3-prop-1-en-2-ylphenyl)ethyl]urea is sourced from PubChem (CID 144583154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).