3-[4-[ethyl(propyl)amino]butylamino]-4-methylcyclobut-3-ene-1,2-dione

C14H24N2O2 — CID 139376663

IUPAC3-[4-[ethyl(propyl)amino]butylamino]-4-methylcyclobut-3-ene-1,2-dione
SMILESCCCN(CC)CCCCNc1c(C)c(=O)c1=O
InChIInChI=1S/C14H24N2O2/c1-4-9-16(5-2)10-7-6-8-15-12-11(3)13(17)14(12)18/h15H,4-10H2,1-3H3
InChIKeyZTCMYAVFKDAZPJ-UHFFFAOYSA-N
MW252.36 g/mol
LogP1.52
Rot. Bonds9

About 3-[4-[ethyl(propyl)amino]butylamino]-4-methylcyclobut-3-ene-1,2-dione

3-[4-[ethyl(propyl)amino]butylamino]-4-methylcyclobut-3-ene-1,2-dione (PubChem CID 139376663) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 3-[4-[ethyl(propyl)amino]butylamino]-4-methylcyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[4-[ethyl(propyl)amino]butylamino]-4-methylcyclobut-3-ene-1,2-dione
PubChem CID139376663
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Name3-[4-[ethyl(propyl)amino]butylamino]-4-methylcyclobut-3-ene-1,2-dione
SMILESCCCN(CC)CCCCNc1c(C)c(=O)c1=O
InChIInChI=1S/C14H24N2O2/c1-4-9-16(5-2)10-7-6-8-15-12-11(3)13(17)14(12)18/h15H,4-10H2,1-3H3
InChIKeyZTCMYAVFKDAZPJ-UHFFFAOYSA-N
XLogP1.52
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(Butylamino)-4-[2-(dimethylamino)ethylamino]cyclobut-3-ene-1,2-dione
CID 76318299
3-(Butylamino)-4-[3-(dimethylamino)propyl-methylamino]cyclobut-3-ene-1,2-dione
CID 76325618
3-[3-(Dimethylamino)propyl-methylamino]-4-(hexylamino)cyclobut-3-ene-1,2-dione
CID 155518910
3,4-Bis(butylamino)cyclobut-3-ene-1,2-dione
CID 291891
3-[3-(Dimethylamino)propyl-methylamino]-4-(ethylamino)cyclobut-3-ene-1,2-dione
CID 155034424
3,4-Bis(propan-2-ylamino)cyclobut-3-ene-1,2-dione
CID 13508863
3,4-Bis[3-(dimethylamino)propylamino]cyclobut-3-ene-1,2-dione
CID 90665614
3,4-Bis[5-(diethylamino)pentan-2-ylamino]cyclobut-3-ene-1,2-dione
CID 90665618
2-[[2-(Butylamino)-3,4-dioxocyclobuten-1-yl]amino]ethyl-trimethylazanium
CID 76311116
3,4-Bis(propylamino)cyclobut-3-ene-1,2-dione
CID 2781289
2,5-Bis(hexylamino)-3,6-dimethylcyclohexa-2,5-diene-1,4-dione
CID 269818
3-(Dimethylamino)-4-(ethylamino)cyclobut-3-ene-1,2-dione
CID 20712502

Frequently Asked Questions

What is the IUPAC name of 3-[4-[ethyl(propyl)amino]butylamino]-4-methylcyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[4-[ethyl(propyl)amino]butylamino]-4-methylcyclobut-3-ene-1,2-dione (CID 139376663) is 3-[4-[ethyl(propyl)amino]butylamino]-4-methylcyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[4-[ethyl(propyl)amino]butylamino]-4-methylcyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[4-[ethyl(propyl)amino]butylamino]-4-methylcyclobut-3-ene-1,2-dione is CCCN(CC)CCCCNc1c(C)c(=O)c1=O.
What is the InChIKey of 3-[4-[ethyl(propyl)amino]butylamino]-4-methylcyclobut-3-ene-1,2-dione?
The InChIKey is ZTCMYAVFKDAZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-4-9-16(5-2)10-7-6-8-15-12-11(3)13(17)14(12)18/h15H,4-10H2,1-3H3.
What are the key properties of 3-[4-[ethyl(propyl)amino]butylamino]-4-methylcyclobut-3-ene-1,2-dione?
3-[4-[ethyl(propyl)amino]butylamino]-4-methylcyclobut-3-ene-1,2-dione has a molecular weight of 252.36 g/mol, XLogP of 1.52, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[ethyl(propyl)amino]butylamino]-4-methylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 139376663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).