3-[2-(3,3-diaminoprop-2-enyl)phenyl]-1-phenylprop-2-en-1-one

C18H18N2O — CID 67928633

IUPAC3-[2-(3,3-diaminoprop-2-enyl)phenyl]-1-phenylprop-2-en-1-one
SMILESNC(N)=CCc1ccccc1C=CC(=O)c1ccccc1
InChIInChI=1S/C18H18N2O/c19-18(20)13-11-15-7-5-4-6-14(15)10-12-17(21)16-8-2-1-3-9-16/h1-10,12-13H,11,19-20H2
InChIKeyARNMOEYJVTVQGO-UHFFFAOYSA-N
MW278.36 g/mol
LogP2.88
Rot. Bonds5

About 3-[2-(3,3-diaminoprop-2-enyl)phenyl]-1-phenylprop-2-en-1-one

3-[2-(3,3-diaminoprop-2-enyl)phenyl]-1-phenylprop-2-en-1-one (PubChem CID 67928633) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is 3-[2-(3,3-diaminoprop-2-enyl)phenyl]-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name3-[2-(3,3-diaminoprop-2-enyl)phenyl]-1-phenylprop-2-en-1-one
PubChem CID67928633
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name3-[2-(3,3-diaminoprop-2-enyl)phenyl]-1-phenylprop-2-en-1-one
SMILESNC(N)=CCc1ccccc1C=CC(=O)c1ccccc1
InChIInChI=1S/C18H18N2O/c19-18(20)13-11-15-7-5-4-6-14(15)10-12-17(21)16-8-2-1-3-9-16/h1-10,12-13H,11,19-20H2
InChIKeyARNMOEYJVTVQGO-UHFFFAOYSA-N
XLogP2.88
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-(aminomethyl)phenyl]-1-phenylprop-2-en-1-one
CID 174792715
3-[2-(2-methylbut-2-enyl)phenyl]-1-phenylprop-2-en-1-one
CID 174912534
2-[2-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]acetaldehyde
CID 154719442
3-(2-ethenylphenyl)-1-phenylprop-2-en-1-one
CID 68920367
(E)-3-[2-(cyclopenten-1-ylmethyl)phenyl]-1-phenylprop-2-en-1-one
CID 54597450
3-(2,3-dihydroxyphenyl)-1-phenylprop-2-en-1-one;hydrochloride
CID 69039311
(E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 102135410
(E)-3-(2-ethylphenyl)prop-2-enoic acid
CID 6198622
(E)-3-(6-amino-1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one
CID 146468903
3-(2,3-difluorophenyl)-1-phenylprop-2-en-1-one
CID 72689101
(E)-3-(2-methyltellanylphenyl)-1-phenylprop-2-en-1-one
CID 135051772
(Z)-3-(2-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 25021886

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,3-diaminoprop-2-enyl)phenyl]-1-phenylprop-2-en-1-one?
The IUPAC name of 3-[2-(3,3-diaminoprop-2-enyl)phenyl]-1-phenylprop-2-en-1-one (CID 67928633) is 3-[2-(3,3-diaminoprop-2-enyl)phenyl]-1-phenylprop-2-en-1-one.
What is the SMILES notation for 3-[2-(3,3-diaminoprop-2-enyl)phenyl]-1-phenylprop-2-en-1-one?
The canonical SMILES for 3-[2-(3,3-diaminoprop-2-enyl)phenyl]-1-phenylprop-2-en-1-one is NC(N)=CCc1ccccc1C=CC(=O)c1ccccc1.
What is the InChIKey of 3-[2-(3,3-diaminoprop-2-enyl)phenyl]-1-phenylprop-2-en-1-one?
The InChIKey is ARNMOEYJVTVQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O/c19-18(20)13-11-15-7-5-4-6-14(15)10-12-17(21)16-8-2-1-3-9-16/h1-10,12-13H,11,19-20H2.
What are the key properties of 3-[2-(3,3-diaminoprop-2-enyl)phenyl]-1-phenylprop-2-en-1-one?
3-[2-(3,3-diaminoprop-2-enyl)phenyl]-1-phenylprop-2-en-1-one has a molecular weight of 278.36 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,3-diaminoprop-2-enyl)phenyl]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 67928633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).