N-[(Z)-1-aminobut-2-enylidene]butanamide;formaldehyde;2-methylpropanal

C13H24N2O3 — CID 168936579

IUPACN-[(Z)-1-aminobut-2-enylidene]butanamide;formaldehyde;2-methylpropanal
SMILESC/C=C\C(N)=N\C(=O)CCC.C=O.CC(C)C=O
InChIInChI=1S/C8H14N2O.C4H8O.CH2O/c1-3-5-7(9)10-8(11)6-4-2;1-4(2)3-5;1-2/h3,5H,4,6H2,1-2H3,(H2,9,10,11);3-4H,1-2H3;1H2/b5-3-;;
InChIKeyQKERLKGHWJFUDJ-ORIPCLHRSA-N
MW256.35 g/mol
LogP1.90
Rot. Bonds4

About N-[(Z)-1-aminobut-2-enylidene]butanamide;formaldehyde;2-methylpropanal

N-[(Z)-1-aminobut-2-enylidene]butanamide;formaldehyde;2-methylpropanal (PubChem CID 168936579) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is N-[(Z)-1-aminobut-2-enylidene]butanamide;formaldehyde;2-methylpropanal.

Molecular Properties

Compound NameN-[(Z)-1-aminobut-2-enylidene]butanamide;formaldehyde;2-methylpropanal
PubChem CID168936579
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC NameN-[(Z)-1-aminobut-2-enylidene]butanamide;formaldehyde;2-methylpropanal
SMILESC/C=C\C(N)=N\C(=O)CCC.C=O.CC(C)C=O
InChIInChI=1S/C8H14N2O.C4H8O.CH2O/c1-3-5-7(9)10-8(11)6-4-2;1-4(2)3-5;1-2/h3,5H,4,6H2,1-2H3,(H2,9,10,11);3-4H,1-2H3;1H2/b5-3-;;
InChIKeyQKERLKGHWJFUDJ-ORIPCLHRSA-N
XLogP1.90
TPSA89.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-amino-2-methylbut-2-enylidene]butanamide
CID 171544490
N-[(Z)-1-aminobut-2-enylidene]acetamide;ethane
CID 144985407
2-methyl-5-oxooctanal
CID 155026119
(2S,3E)-2-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dienal;pentan-2-one
CID 143358697
but-2-enoic acid;pentan-2-one
CID 175320789
N-[(Z)-1-aminobut-2-enylidene]-2-[4,5-bis(ethenyl)-2-methylimidazol-1-yl]acetamide
CID 145096977
carbamic acid;(E)-hex-2-ene
CID 174912639
non-7-en-4-one
CID 57110919
[(2R)-1-oxopropan-2-yl] butanoate
CID 124506646
(E)-N'-aminobut-2-enimidamide
CID 142083872
N-methyliminobutanamide
CID 141214785
but-2-enyl 2-methylbutanoate
CID 3024251

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-aminobut-2-enylidene]butanamide;formaldehyde;2-methylpropanal?
The IUPAC name of N-[(Z)-1-aminobut-2-enylidene]butanamide;formaldehyde;2-methylpropanal (CID 168936579) is N-[(Z)-1-aminobut-2-enylidene]butanamide;formaldehyde;2-methylpropanal.
What is the SMILES notation for N-[(Z)-1-aminobut-2-enylidene]butanamide;formaldehyde;2-methylpropanal?
The canonical SMILES for N-[(Z)-1-aminobut-2-enylidene]butanamide;formaldehyde;2-methylpropanal is C/C=C\C(N)=N\C(=O)CCC.C=O.CC(C)C=O.
What is the InChIKey of N-[(Z)-1-aminobut-2-enylidene]butanamide;formaldehyde;2-methylpropanal?
The InChIKey is QKERLKGHWJFUDJ-ORIPCLHRSA-N. The full InChI is InChI=1S/C8H14N2O.C4H8O.CH2O/c1-3-5-7(9)10-8(11)6-4-2;1-4(2)3-5;1-2/h3,5H,4,6H2,1-2H3,(H2,9,10,11);3-4H,1-2H3;1H2/b5-3-;;.
What are the key properties of N-[(Z)-1-aminobut-2-enylidene]butanamide;formaldehyde;2-methylpropanal?
N-[(Z)-1-aminobut-2-enylidene]butanamide;formaldehyde;2-methylpropanal has a molecular weight of 256.35 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-aminobut-2-enylidene]butanamide;formaldehyde;2-methylpropanal is sourced from PubChem (CID 168936579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).