N,N'-bis(2-aminoethyl)but-2-enediamide

C8H16N4O2 — CID 86151646

IUPACN,N'-bis(2-aminoethyl)but-2-enediamide
SMILESNCCNC(=O)C=CC(=O)NCCN
InChIInChI=1S/C8H16N4O2/c9-3-5-11-7(13)1-2-8(14)12-6-4-10/h1-2H,3-6,9-10H2,(H,11,13)(H,12,14)
InChIKeyYMDLYODQLMSZCA-UHFFFAOYSA-N
MW200.24 g/mol
LogP-2.31
Rot. Bonds6

About N,N'-bis(2-aminoethyl)but-2-enediamide

N,N'-bis(2-aminoethyl)but-2-enediamide (PubChem CID 86151646) has the molecular formula C8H16N4O2 and a molecular weight of 200.24 g/mol. Its IUPAC name is N,N'-bis(2-aminoethyl)but-2-enediamide.

Molecular Properties

Compound NameN,N'-bis(2-aminoethyl)but-2-enediamide
PubChem CID86151646
Molecular FormulaC8H16N4O2
Molecular Weight200.24 g/mol
Exact Mass200.13
IUPAC NameN,N'-bis(2-aminoethyl)but-2-enediamide
SMILESNCCNC(=O)C=CC(=O)NCCN
InChIInChI=1S/C8H16N4O2/c9-3-5-11-7(13)1-2-8(14)12-6-4-10/h1-2H,3-6,9-10H2,(H,11,13)(H,12,14)
InChIKeyYMDLYODQLMSZCA-UHFFFAOYSA-N
XLogP-2.31
TPSA110.24 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 5-2.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-(2-aminoethylamino)-4-oxobut-2-enoic acid
CID 88560270
(Z)-N-(2-aminoethyl)-4-oxobut-2-enamide
CID 88954023
(Z)-4-[2-[[(Z)-3-carboxyprop-2-enoyl]amino]ethylamino]-4-oxobut-2-enoic acid
CID 11107943
methyl (E)-4-[(5-amino-3-hydroxypentyl)amino]-4-oxobut-2-enoate
CID 89434305
N-(2-aminoethyl)prop-2-enamide;N,N-dimethylmethanamine;hydrochloride
CID 173056449
(E)-4-(2-fluoroethylamino)-4-oxobut-2-enoic acid
CID 130160499
2-aminoethylcarbamic acid;ethane-1,2-diamine
CID 173123668
(Z)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]propylamino]-4-oxobut-2-enoic acid
CID 5381201
methyl 4-[2-(2-aminoethyldisulfanyl)ethylamino]-4-oxobut-2-enoate
CID 173062524
methyl (E)-4-[2-(2-aminoethylsulfanyl)ethylamino]-4-oxobut-2-enoate
CID 89434258
trimethyl-[2-[[(E)-4-oxo-4-[2-(trimethylazaniumyl)ethylamino]but-2-enoyl]amino]ethyl]azanium
CID 6434679
(Z)-4-[6-[[(E)-3-carboxyprop-2-enoyl]amino]hexylamino]-4-oxobut-2-enoic acid
CID 92542312

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(2-aminoethyl)but-2-enediamide?
The IUPAC name of N,N'-bis(2-aminoethyl)but-2-enediamide (CID 86151646) is N,N'-bis(2-aminoethyl)but-2-enediamide.
What is the SMILES notation for N,N'-bis(2-aminoethyl)but-2-enediamide?
The canonical SMILES for N,N'-bis(2-aminoethyl)but-2-enediamide is NCCNC(=O)C=CC(=O)NCCN.
What is the InChIKey of N,N'-bis(2-aminoethyl)but-2-enediamide?
The InChIKey is YMDLYODQLMSZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4O2/c9-3-5-11-7(13)1-2-8(14)12-6-4-10/h1-2H,3-6,9-10H2,(H,11,13)(H,12,14).
What are the key properties of N,N'-bis(2-aminoethyl)but-2-enediamide?
N,N'-bis(2-aminoethyl)but-2-enediamide has a molecular weight of 200.24 g/mol, XLogP of -2.31, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(2-aminoethyl)but-2-enediamide is sourced from PubChem (CID 86151646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).