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

C19H23NO2 — CID 15942014

IUPAC3-[benzyl(but-3-enyl)amino]-4-butylcyclobut-3-ene-1,2-dione
SMILESC=CCCN(Cc1ccccc1)c1c(CCCC)c(=O)c1=O
InChIInChI=1S/C19H23NO2/c1-3-5-12-16-17(19(22)18(16)21)20(13-6-4-2)14-15-10-8-7-9-11-15/h4,7-11H,2-3,5-6,12-14H2,1H3
InChIKeyJVMHBVPBLQZKJJ-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.21
Rot. Bonds9

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

3-[benzyl(but-3-enyl)amino]-4-butylcyclobut-3-ene-1,2-dione (PubChem CID 15942014) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is 3-[benzyl(but-3-enyl)amino]-4-butylcyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[benzyl(but-3-enyl)amino]-4-butylcyclobut-3-ene-1,2-dione
PubChem CID15942014
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Name3-[benzyl(but-3-enyl)amino]-4-butylcyclobut-3-ene-1,2-dione
SMILESC=CCCN(Cc1ccccc1)c1c(CCCC)c(=O)c1=O
InChIInChI=1S/C19H23NO2/c1-3-5-12-16-17(19(22)18(16)21)20(13-6-4-2)14-15-10-8-7-9-11-15/h4,7-11H,2-3,5-6,12-14H2,1H3
InChIKeyJVMHBVPBLQZKJJ-UHFFFAOYSA-N
XLogP3.21
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.21
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'}

Analyze 3-[benzyl(but-3-enyl)amino]-4-butylcyclobut-3-ene-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[benzyl(but-3-enyl)amino]-4-methylcyclobut-3-ene-1,2-dione
CID 101428548
N-benzyl-N-methylbut-3-en-1-amine
CID 10702410
N-benzyl-N-prop-2-enyldodecan-1-amine
CID 67899805
pentane;prop-2-enylbenzene
CID 90884247
hex-1-ene;toluene
CID 22480689
N-benzyl-N-ethylprop-2-en-1-amine;hydrochloride
CID 173066031
1-but-3-enyl-2,3-dibutylbenzene
CID 140596669
2-[benzyl(butyl)amino]benzaldehyde
CID 151381446
N-benzyl-N-pentylprop-2-enamide
CID 176825792
N,N-dibenzyl-2-[benzyl(but-3-enyl)amino]acetamide
CID 10949354
N'-benzyl-N'-but-3-enylpropane-1,3-diamine
CID 107367467
N-benzyl-N-but-3-enylbut-2-enamide
CID 72969780

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(but-3-enyl)amino]-4-butylcyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[benzyl(but-3-enyl)amino]-4-butylcyclobut-3-ene-1,2-dione (CID 15942014) is 3-[benzyl(but-3-enyl)amino]-4-butylcyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[benzyl(but-3-enyl)amino]-4-butylcyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[benzyl(but-3-enyl)amino]-4-butylcyclobut-3-ene-1,2-dione is C=CCCN(Cc1ccccc1)c1c(CCCC)c(=O)c1=O.
What is the InChIKey of 3-[benzyl(but-3-enyl)amino]-4-butylcyclobut-3-ene-1,2-dione?
The InChIKey is JVMHBVPBLQZKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2/c1-3-5-12-16-17(19(22)18(16)21)20(13-6-4-2)14-15-10-8-7-9-11-15/h4,7-11H,2-3,5-6,12-14H2,1H3.
What are the key properties of 3-[benzyl(but-3-enyl)amino]-4-butylcyclobut-3-ene-1,2-dione?
3-[benzyl(but-3-enyl)amino]-4-butylcyclobut-3-ene-1,2-dione has a molecular weight of 297.40 g/mol, XLogP of 3.21, 9 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-butylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 15942014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).