3-(4,4-dimethylpentylamino)-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione

C14H24N2O3 — CID 146180596

IUPAC3-(4,4-dimethylpentylamino)-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione
SMILESCOCCNc1c(NCCCC(C)(C)C)c(=O)c1=O
InChIInChI=1S/C14H24N2O3/c1-14(2,3)6-5-7-15-10-11(13(18)12(10)17)16-8-9-19-4/h15-16H,5-9H2,1-4H3
InChIKeyYTYHRLPSFRLHRK-UHFFFAOYSA-N
MW268.36 g/mol
LogP1.58
Rot. Bonds8

About 3-(4,4-dimethylpentylamino)-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione

3-(4,4-dimethylpentylamino)-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione (PubChem CID 146180596) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is 3-(4,4-dimethylpentylamino)-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(4,4-dimethylpentylamino)-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione
PubChem CID146180596
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Name3-(4,4-dimethylpentylamino)-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione
SMILESCOCCNc1c(NCCCC(C)(C)C)c(=O)c1=O
InChIInChI=1S/C14H24N2O3/c1-14(2,3)6-5-7-15-10-11(13(18)12(10)17)16-8-9-19-4/h15-16H,5-9H2,1-4H3
InChIKeyYTYHRLPSFRLHRK-UHFFFAOYSA-N
XLogP1.58
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4,4-dimethylpentylamino)-4-methylsulfanylcyclobut-3-ene-1,2-dione
CID 166507064
3-(3,4-dimethylphenyl)-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione
CID 22550551
3-(furan-2-ylmethylamino)-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione
CID 53368502
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
N-(1-methoxy-4-methylpentan-3-yl)-4,4-dimethylpentan-1-amine
CID 115891442
N-(2-methoxyethyl)-7,7-dimethyloct-3-en-1-amine
CID 79599695
ethane;1-methoxy-3,3-dimethylbutane
CID 143141249
N-(2-methoxyethyl)-2,5,5-trimethyl-2-propylhexan-1-amine
CID 55196240
2,6-dichloro-N-(2-methoxyethyl)-4-nitroaniline
CID 104916965
3-(4,4-dimethylpentylamino)-4-sulfanylcyclobut-3-ene-1,2-dithione
CID 167267062
2-[3,3-dimethylbutyl(methyl)amino]-N-(2-methoxyethyl)acetamide;ethane
CID 177054890

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dimethylpentylamino)-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(4,4-dimethylpentylamino)-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione (CID 146180596) is 3-(4,4-dimethylpentylamino)-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(4,4-dimethylpentylamino)-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(4,4-dimethylpentylamino)-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione is COCCNc1c(NCCCC(C)(C)C)c(=O)c1=O.
What is the InChIKey of 3-(4,4-dimethylpentylamino)-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is YTYHRLPSFRLHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3/c1-14(2,3)6-5-7-15-10-11(13(18)12(10)17)16-8-9-19-4/h15-16H,5-9H2,1-4H3.
What are the key properties of 3-(4,4-dimethylpentylamino)-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione?
3-(4,4-dimethylpentylamino)-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 268.36 g/mol, XLogP of 1.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethylpentylamino)-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 146180596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).