N-[2-[[2-(butylamino)-3,4-dioxocyclobuten-1-yl]-methylamino]ethyl]acetamide

C13H21N3O3 — CID 139045445

IUPACN-[2-[[2-(butylamino)-3,4-dioxocyclobuten-1-yl]-methylamino]ethyl]acetamide
SMILESCCCCNc1c(N(C)CCNC(C)=O)c(=O)c1=O
InChIInChI=1S/C13H21N3O3/c1-4-5-6-15-10-11(13(19)12(10)18)16(3)8-7-14-9(2)17/h15H,4-8H2,1-3H3,(H,14,17)
InChIKeyHFVCQTYGOADWSY-UHFFFAOYSA-N
MW267.33 g/mol
LogP0.07
Rot. Bonds8

About N-[2-[[2-(butylamino)-3,4-dioxocyclobuten-1-yl]-methylamino]ethyl]acetamide

N-[2-[[2-(butylamino)-3,4-dioxocyclobuten-1-yl]-methylamino]ethyl]acetamide (PubChem CID 139045445) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is N-[2-[[2-(butylamino)-3,4-dioxocyclobuten-1-yl]-methylamino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[2-(butylamino)-3,4-dioxocyclobuten-1-yl]-methylamino]ethyl]acetamide
PubChem CID139045445
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC NameN-[2-[[2-(butylamino)-3,4-dioxocyclobuten-1-yl]-methylamino]ethyl]acetamide
SMILESCCCCNc1c(N(C)CCNC(C)=O)c(=O)c1=O
InChIInChI=1S/C13H21N3O3/c1-4-5-6-15-10-11(13(19)12(10)18)16(3)8-7-14-9(2)17/h15H,4-8H2,1-3H3,(H,14,17)
InChIKeyHFVCQTYGOADWSY-UHFFFAOYSA-N
XLogP0.07
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.07
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'}

Analyze N-[2-[[2-(butylamino)-3,4-dioxocyclobuten-1-yl]-methylamino]ethyl]acetamide 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

3,4-Bis(ethylamino)cyclobut-3-ene-1,2-dione
CID 2826628
3-(Butylamino)-4-[3-(dibutylamino)propylamino]cyclobut-3-ene-1,2-dione
CID 76311114
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
3,4-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
2-[[2-(Butylamino)-3,4-dioxocyclobuten-1-yl]amino]ethyl-trimethylazanium iodide
CID 76311115
Bis([1,2,3]triazolo)[1,5-a:5',1'-k][1,10]phenanthroline
CID 90665612
3,4-Bis(propan-2-ylamino)cyclobut-3-ene-1,2-dione
CID 13508863
3,4-Bis[2-(diethylamino)ethylamino]cyclobut-3-ene-1,2-dione
CID 90665613
3,4-Bis[3-(dimethylamino)propylamino]cyclobut-3-ene-1,2-dione
CID 90665614
2-[[2-(Butylamino)-3,4-dioxocyclobuten-1-yl]amino]ethyl-trimethylazanium
CID 76311116

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(butylamino)-3,4-dioxocyclobuten-1-yl]-methylamino]ethyl]acetamide?
The IUPAC name of N-[2-[[2-(butylamino)-3,4-dioxocyclobuten-1-yl]-methylamino]ethyl]acetamide (CID 139045445) is N-[2-[[2-(butylamino)-3,4-dioxocyclobuten-1-yl]-methylamino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[2-(butylamino)-3,4-dioxocyclobuten-1-yl]-methylamino]ethyl]acetamide?
The canonical SMILES for N-[2-[[2-(butylamino)-3,4-dioxocyclobuten-1-yl]-methylamino]ethyl]acetamide is CCCCNc1c(N(C)CCNC(C)=O)c(=O)c1=O.
What is the InChIKey of N-[2-[[2-(butylamino)-3,4-dioxocyclobuten-1-yl]-methylamino]ethyl]acetamide?
The InChIKey is HFVCQTYGOADWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-4-5-6-15-10-11(13(19)12(10)18)16(3)8-7-14-9(2)17/h15H,4-8H2,1-3H3,(H,14,17).
What are the key properties of N-[2-[[2-(butylamino)-3,4-dioxocyclobuten-1-yl]-methylamino]ethyl]acetamide?
N-[2-[[2-(butylamino)-3,4-dioxocyclobuten-1-yl]-methylamino]ethyl]acetamide has a molecular weight of 267.33 g/mol, XLogP of 0.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(butylamino)-3,4-dioxocyclobuten-1-yl]-methylamino]ethyl]acetamide is sourced from PubChem (CID 139045445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).