3-(methylamino)-4-(5-methylhexylamino)cyclobut-3-ene-1,2-dione

C12H20N2O2 — CID 167267080

IUPAC3-(methylamino)-4-(5-methylhexylamino)cyclobut-3-ene-1,2-dione
SMILESCNc1c(NCCCCC(C)C)c(=O)c1=O
InChIInChI=1S/C12H20N2O2/c1-8(2)6-4-5-7-14-10-9(13-3)11(15)12(10)16/h8,13-14H,4-7H2,1-3H3
InChIKeyDARIFPFCJYWLBN-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.56
Rot. Bonds7

About 3-(methylamino)-4-(5-methylhexylamino)cyclobut-3-ene-1,2-dione

3-(methylamino)-4-(5-methylhexylamino)cyclobut-3-ene-1,2-dione (PubChem CID 167267080) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 3-(methylamino)-4-(5-methylhexylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(methylamino)-4-(5-methylhexylamino)cyclobut-3-ene-1,2-dione
PubChem CID167267080
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name3-(methylamino)-4-(5-methylhexylamino)cyclobut-3-ene-1,2-dione
SMILESCNc1c(NCCCCC(C)C)c(=O)c1=O
InChIInChI=1S/C12H20N2O2/c1-8(2)6-4-5-7-14-10-9(13-3)11(15)12(10)16/h8,13-14H,4-7H2,1-3H3
InChIKeyDARIFPFCJYWLBN-UHFFFAOYSA-N
XLogP1.56
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.56
H-Bond Donors ≤ 52
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

ethane;3-(methylamino)-4-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propylamino]cyclobut-3-ene-1,2-dione
CID 163381157
3-(2-ethoxyethylamino)-4-(5-methylhexylamino)cyclobut-3-ene-1,2-dione
CID 175613823
3-(butylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 126717462
3-(methylamino)-4-(propylamino)cyclobut-3-ene-1,2-dione
CID 122595769
3-[3-[8-heptylpentadecyl(10-propyltridecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 170756915
2-[ethyl(methyl)amino]-3-(5-methylhexylamino)-4-sulfanylidenecyclobut-2-en-1-one
CID 155281364
3-[3-[hexyl(octyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 155720132
formic acid;3-[3-[8-heptylpentadecyl(10-propyltridecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 170756914
6-amino-1-methyl-5-(7-methyloctylamino)pyrimidine-2,4-dione
CID 107816326
2-[7-[[[3-amino-1-[2-[[2-(5-methylhexylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]methyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 171639492
2-[4,7-bis(carboxymethyl)-10-[2-[2-[[2-(4-methylpentylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 171757938
3-[3-[8-ethylhexadecyl(8-hexylpentadecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione;formic acid
CID 170759347

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-4-(5-methylhexylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(methylamino)-4-(5-methylhexylamino)cyclobut-3-ene-1,2-dione (CID 167267080) is 3-(methylamino)-4-(5-methylhexylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(methylamino)-4-(5-methylhexylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(methylamino)-4-(5-methylhexylamino)cyclobut-3-ene-1,2-dione is CNc1c(NCCCCC(C)C)c(=O)c1=O.
What is the InChIKey of 3-(methylamino)-4-(5-methylhexylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is DARIFPFCJYWLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-8(2)6-4-5-7-14-10-9(13-3)11(15)12(10)16/h8,13-14H,4-7H2,1-3H3.
What are the key properties of 3-(methylamino)-4-(5-methylhexylamino)cyclobut-3-ene-1,2-dione?
3-(methylamino)-4-(5-methylhexylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 224.30 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-4-(5-methylhexylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 167267080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).