3,3-dimethyl-2-[1-(2-oxoethylamino)ethenylamino]butanal

C10H18N2O2 — CID 143352660

IUPAC3,3-dimethyl-2-[1-(2-oxoethylamino)ethenylamino]butanal
SMILESC=C(NCC=O)NC(C=O)C(C)(C)C
InChIInChI=1S/C10H18N2O2/c1-8(11-5-6-13)12-9(7-14)10(2,3)4/h6-7,9,11-12H,1,5H2,2-4H3
InChIKeyDIXIRVDPHBJNPH-UHFFFAOYSA-N
MW198.27 g/mol
LogP0.45
Rot. Bonds6

About 3,3-dimethyl-2-[1-(2-oxoethylamino)ethenylamino]butanal

3,3-dimethyl-2-[1-(2-oxoethylamino)ethenylamino]butanal (PubChem CID 143352660) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 3,3-dimethyl-2-[1-(2-oxoethylamino)ethenylamino]butanal.

Molecular Properties

Compound Name3,3-dimethyl-2-[1-(2-oxoethylamino)ethenylamino]butanal
PubChem CID143352660
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Name3,3-dimethyl-2-[1-(2-oxoethylamino)ethenylamino]butanal
SMILESC=C(NCC=O)NC(C=O)C(C)(C)C
InChIInChI=1S/C10H18N2O2/c1-8(11-5-6-13)12-9(7-14)10(2,3)4/h6-7,9,11-12H,1,5H2,2-4H3
InChIKeyDIXIRVDPHBJNPH-UHFFFAOYSA-N
XLogP0.45
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[[(2R)-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]carbamic acid
CID 87561975
S-ethyl N-[(2S)-3,3-dimethyl-1-oxobutan-2-yl]carbamothioate
CID 59880553
ethyl N-(3,3-dimethyl-1-oxobutan-2-yl)carbamate
CID 91015345
N-(3,3-dimethyl-1-oxobutan-2-yl)-1-fluorocyclopropane-1-carboxamide
CID 162747705
1-N-(2,2-dimethylpentan-3-yl)-1-N'-(4,4-dimethylpent-1-en-3-yl)ethene-1,1-diamine
CID 143355572
N-(3,3-dimethyl-1-oxopentan-2-yl)acetamide
CID 142109674
N-[2-[(3,3-dimethyl-1-oxobutan-2-yl)amino]-2-oxoethyl]pyrazine-2-carboxamide
CID 142990533
N-(3,3-dimethyl-1-oxobutan-2-yl)-2-(2-prop-2-ynoxyethoxy)acetamide
CID 163291725
N-(3,3-dimethyl-1-oxobutan-2-yl)-1-methylpiperidine-4-carboxamide
CID 174668972
1-[1-[ethylsulfanyl(methyl)amino]-3,3-dimethylbutan-2-yl]-3-(2-oxoethyl)urea
CID 143314677
1-N'-tert-butyl-1-N-prop-2-enylethene-1,1-diamine
CID 118258790
(2S)-3-hydroxy-3-methyl-2-(methylamino)butanal
CID 168758860

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[1-(2-oxoethylamino)ethenylamino]butanal?
The IUPAC name of 3,3-dimethyl-2-[1-(2-oxoethylamino)ethenylamino]butanal (CID 143352660) is 3,3-dimethyl-2-[1-(2-oxoethylamino)ethenylamino]butanal.
What is the SMILES notation for 3,3-dimethyl-2-[1-(2-oxoethylamino)ethenylamino]butanal?
The canonical SMILES for 3,3-dimethyl-2-[1-(2-oxoethylamino)ethenylamino]butanal is C=C(NCC=O)NC(C=O)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-2-[1-(2-oxoethylamino)ethenylamino]butanal?
The InChIKey is DIXIRVDPHBJNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-8(11-5-6-13)12-9(7-14)10(2,3)4/h6-7,9,11-12H,1,5H2,2-4H3.
What are the key properties of 3,3-dimethyl-2-[1-(2-oxoethylamino)ethenylamino]butanal?
3,3-dimethyl-2-[1-(2-oxoethylamino)ethenylamino]butanal has a molecular weight of 198.27 g/mol, XLogP of 0.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[1-(2-oxoethylamino)ethenylamino]butanal is sourced from PubChem (CID 143352660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).