3-(benzylamino)-4-[3-ethenyl-2-[(Z)-prop-1-enyl]phenyl]cyclobut-3-ene-1,2-dione

C22H19NO2 — CID 143748218

IUPAC3-(benzylamino)-4-[3-ethenyl-2-[(Z)-prop-1-enyl]phenyl]cyclobut-3-ene-1,2-dione
SMILESC=Cc1cccc(-c2c(NCc3ccccc3)c(=O)c2=O)c1/C=C\C
InChIInChI=1S/C22H19NO2/c1-3-9-17-16(4-2)12-8-13-18(17)19-20(22(25)21(19)24)23-14-15-10-6-5-7-11-15/h3-13,23H,2,14H2,1H3/b9-3-
InChIKeyDGIYGALUMFJDMD-OQFOIZHKSA-N
MW329.40 g/mol
LogP4.24
Rot. Bonds6

About 3-(benzylamino)-4-[3-ethenyl-2-[(Z)-prop-1-enyl]phenyl]cyclobut-3-ene-1,2-dione

3-(benzylamino)-4-[3-ethenyl-2-[(Z)-prop-1-enyl]phenyl]cyclobut-3-ene-1,2-dione (PubChem CID 143748218) has the molecular formula C22H19NO2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 3-(benzylamino)-4-[3-ethenyl-2-[(Z)-prop-1-enyl]phenyl]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(benzylamino)-4-[3-ethenyl-2-[(Z)-prop-1-enyl]phenyl]cyclobut-3-ene-1,2-dione
PubChem CID143748218
Molecular FormulaC22H19NO2
Molecular Weight329.40 g/mol
Exact Mass329.14
IUPAC Name3-(benzylamino)-4-[3-ethenyl-2-[(Z)-prop-1-enyl]phenyl]cyclobut-3-ene-1,2-dione
SMILESC=Cc1cccc(-c2c(NCc3ccccc3)c(=O)c2=O)c1/C=C\C
InChIInChI=1S/C22H19NO2/c1-3-9-17-16(4-2)12-8-13-18(17)19-20(22(25)21(19)24)23-14-15-10-6-5-7-11-15/h3-13,23H,2,14H2,1H3/b9-3-
InChIKeyDGIYGALUMFJDMD-OQFOIZHKSA-N
XLogP4.24
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(benzylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione;ethane
CID 145166607
1-ethenyl-3-methoxy-2-[(Z)-prop-1-enyl]benzene
CID 88997100
1-[(3,5-dimethylphenyl)methyl]-3-ethenyl-2-[(Z)-prop-1-enyl]benzene
CID 144614062
9-[2,3-bis(ethenyl)phenyl]-10-naphthalen-1-ylanthracene
CID 90899985
1-ethenyl-2-ethyl-3-prop-1-enylbenzene
CID 90726745
3,4-bis[(4-methylphenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 155941627
1,2,3-tris[(Z)-prop-1-enyl]benzene
CID 173113389
7-ethenyl-1-[10-(3-phenylphenyl)anthracen-9-yl]-6-[(Z)-prop-1-enyl]dibenzofuran
CID 167085496
1,2-bis(ethenyl)-3-(2-methylphenyl)benzene
CID 143516768
ethane;1-ethenyl-2-[(Z)-prop-1-enyl]benzene;methylphosphane;propane
CID 142250050
1-[4-ethenyl-2-methyl-3-[(Z)-prop-1-enyl]phenyl]-2-methylnaphthalene
CID 142261922
N-[1-[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]oxyethyl]methanesulfonamide
CID 87750524

Frequently Asked Questions

What is the IUPAC name of 3-(benzylamino)-4-[3-ethenyl-2-[(Z)-prop-1-enyl]phenyl]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(benzylamino)-4-[3-ethenyl-2-[(Z)-prop-1-enyl]phenyl]cyclobut-3-ene-1,2-dione (CID 143748218) is 3-(benzylamino)-4-[3-ethenyl-2-[(Z)-prop-1-enyl]phenyl]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(benzylamino)-4-[3-ethenyl-2-[(Z)-prop-1-enyl]phenyl]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(benzylamino)-4-[3-ethenyl-2-[(Z)-prop-1-enyl]phenyl]cyclobut-3-ene-1,2-dione is C=Cc1cccc(-c2c(NCc3ccccc3)c(=O)c2=O)c1/C=C\C.
What is the InChIKey of 3-(benzylamino)-4-[3-ethenyl-2-[(Z)-prop-1-enyl]phenyl]cyclobut-3-ene-1,2-dione?
The InChIKey is DGIYGALUMFJDMD-OQFOIZHKSA-N. The full InChI is InChI=1S/C22H19NO2/c1-3-9-17-16(4-2)12-8-13-18(17)19-20(22(25)21(19)24)23-14-15-10-6-5-7-11-15/h3-13,23H,2,14H2,1H3/b9-3-.
What are the key properties of 3-(benzylamino)-4-[3-ethenyl-2-[(Z)-prop-1-enyl]phenyl]cyclobut-3-ene-1,2-dione?
3-(benzylamino)-4-[3-ethenyl-2-[(Z)-prop-1-enyl]phenyl]cyclobut-3-ene-1,2-dione has a molecular weight of 329.40 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-4-[3-ethenyl-2-[(Z)-prop-1-enyl]phenyl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 143748218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).