3-[benzyl(but-3-enyl)amino]-4-methylcyclobut-3-ene-1,2-dione

C16H17NO2 — CID 101428548

IUPAC3-[benzyl(but-3-enyl)amino]-4-methylcyclobut-3-ene-1,2-dione
SMILESC=CCCN(Cc1ccccc1)c1c(C)c(=O)c1=O
InChIInChI=1S/C16H17NO2/c1-3-4-10-17(11-13-8-6-5-7-9-13)14-12(2)15(18)16(14)19/h3,5-9H,1,4,10-11H2,2H3
InChIKeyKTOQXIFKQDLCFO-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.17
Rot. Bonds6

About 3-[benzyl(but-3-enyl)amino]-4-methylcyclobut-3-ene-1,2-dione

3-[benzyl(but-3-enyl)amino]-4-methylcyclobut-3-ene-1,2-dione (PubChem CID 101428548) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 3-[benzyl(but-3-enyl)amino]-4-methylcyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[benzyl(but-3-enyl)amino]-4-methylcyclobut-3-ene-1,2-dione
PubChem CID101428548
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name3-[benzyl(but-3-enyl)amino]-4-methylcyclobut-3-ene-1,2-dione
SMILESC=CCCN(Cc1ccccc1)c1c(C)c(=O)c1=O
InChIInChI=1S/C16H17NO2/c1-3-4-10-17(11-13-8-6-5-7-9-13)14-12(2)15(18)16(14)19/h3,5-9H,1,4,10-11H2,2H3
InChIKeyKTOQXIFKQDLCFO-UHFFFAOYSA-N
XLogP2.17
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[benzyl(but-3-enyl)amino]-4-butylcyclobut-3-ene-1,2-dione
CID 15942014
N-benzyl-N-methylbut-3-en-1-amine
CID 10702410
N-benzyl-N-but-3-enylbut-2-enamide
CID 72969780
N,N-dibenzyl-2-[benzyl(but-3-enyl)amino]acetamide
CID 10949354
N'-benzyl-N'-but-3-enylpropane-1,3-diamine
CID 107367467
5-(dibenzylamino)-4,6-dimethylbenzene-1,3-dicarboxylic acid
CID 155682286
N-but-3-enyl-N-(2-methylpropyl)aniline
CID 167440038
N-benzyl-N-but-3-enyl-2-cyano-2-phenylacetamide
CID 102216823
methyl (2S)-2-[benzyl(but-3-enyl)amino]-3-phenylpropanoate
CID 59990290
N-benzyl-4-chloro-N-prop-2-enylaniline
CID 11973984
N-benzyl-N-ethylprop-2-en-1-amine;hydrochloride
CID 173066031
2-[benzyl(methyl)amino]-N-prop-2-enylacetamide
CID 51072751

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(but-3-enyl)amino]-4-methylcyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[benzyl(but-3-enyl)amino]-4-methylcyclobut-3-ene-1,2-dione (CID 101428548) is 3-[benzyl(but-3-enyl)amino]-4-methylcyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[benzyl(but-3-enyl)amino]-4-methylcyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[benzyl(but-3-enyl)amino]-4-methylcyclobut-3-ene-1,2-dione is C=CCCN(Cc1ccccc1)c1c(C)c(=O)c1=O.
What is the InChIKey of 3-[benzyl(but-3-enyl)amino]-4-methylcyclobut-3-ene-1,2-dione?
The InChIKey is KTOQXIFKQDLCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-3-4-10-17(11-13-8-6-5-7-9-13)14-12(2)15(18)16(14)19/h3,5-9H,1,4,10-11H2,2H3.
What are the key properties of 3-[benzyl(but-3-enyl)amino]-4-methylcyclobut-3-ene-1,2-dione?
3-[benzyl(but-3-enyl)amino]-4-methylcyclobut-3-ene-1,2-dione has a molecular weight of 255.32 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(but-3-enyl)amino]-4-methylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 101428548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).