N-(2-iminobut-3-enyl)butanamide;methanimine;molecular hydrogen

C9H19N3O — CID 144540771

IUPACN-(2-iminobut-3-enyl)butanamide;methanimine;molecular hydrogen
SMILES[H]/N=C(\C=C)CNC(=O)CCC.[H]N=C.[H][H]
InChIInChI=1S/C8H14N2O.CH3N.H2/c1-3-5-8(11)10-6-7(9)4-2;1-2;/h4,9H,2-3,5-6H2,1H3,(H,10,11);2H,1H2;1H/b9-7+;;
InChIKeyKINADHOLTQXPID-OJYIHNBOSA-N
MW185.27 g/mol
LogP1.62
Rot. Bonds5

About N-(2-iminobut-3-enyl)butanamide;methanimine;molecular hydrogen

N-(2-iminobut-3-enyl)butanamide;methanimine;molecular hydrogen (PubChem CID 144540771) has the molecular formula C9H19N3O and a molecular weight of 185.27 g/mol. Its IUPAC name is N-(2-iminobut-3-enyl)butanamide;methanimine;molecular hydrogen.

Molecular Properties

Compound NameN-(2-iminobut-3-enyl)butanamide;methanimine;molecular hydrogen
PubChem CID144540771
Molecular FormulaC9H19N3O
Molecular Weight185.27 g/mol
Exact Mass185.15
IUPAC NameN-(2-iminobut-3-enyl)butanamide;methanimine;molecular hydrogen
SMILES[H]/N=C(\C=C)CNC(=O)CCC.[H]N=C.[H][H]
InChIInChI=1S/C8H14N2O.CH3N.H2/c1-3-5-8(11)10-6-7(9)4-2;1-2;/h4,9H,2-3,5-6H2,1H3,(H,10,11);2H,1H2;1H/b9-7+;;
InChIKeyKINADHOLTQXPID-OJYIHNBOSA-N
XLogP1.62
TPSA76.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(but-3-en-2-ylideneamino)-N-propylacetamide
CID 123402459
N-(3-aminopropyl)-2-iminobut-3-enamide
CID 123991360
N-(cyclopropylmethyl)-2-methyliminobut-3-enamide
CID 134479764
N-(cyclopropylmethyl)-2-iminobut-3-enamide
CID 134479844
N-butyl-2-ethenyliminobut-3-enamide
CID 142959978
(Z)-N-ethyl-3-ethyliminohex-4-enamide;molecular hydrogen
CID 154677655
(Z)-3-methylimino-N-propan-2-ylhept-4-enamide
CID 154677754
N-(cyclopropylmethyl)-2-ethyliminobut-3-enamide
CID 155083387
2-imino-N,N-dipropylbut-3-enamide
CID 163733264
N-(6-iminohexa-4,5-dienyl)butanamide
CID 167168685
2-ethenylimino-N-ethylbut-3-enamide
CID 170583189
N-[(2E)-2-(methylidenehydrazinylidene)but-3-enyl]propanamide
CID 171523312

Frequently Asked Questions

What is the IUPAC name of N-(2-iminobut-3-enyl)butanamide;methanimine;molecular hydrogen?
The IUPAC name of N-(2-iminobut-3-enyl)butanamide;methanimine;molecular hydrogen (CID 144540771) is N-(2-iminobut-3-enyl)butanamide;methanimine;molecular hydrogen.
What is the SMILES notation for N-(2-iminobut-3-enyl)butanamide;methanimine;molecular hydrogen?
The canonical SMILES for N-(2-iminobut-3-enyl)butanamide;methanimine;molecular hydrogen is [H]/N=C(\C=C)CNC(=O)CCC.[H]N=C.[H][H].
What is the InChIKey of N-(2-iminobut-3-enyl)butanamide;methanimine;molecular hydrogen?
The InChIKey is KINADHOLTQXPID-OJYIHNBOSA-N. The full InChI is InChI=1S/C8H14N2O.CH3N.H2/c1-3-5-8(11)10-6-7(9)4-2;1-2;/h4,9H,2-3,5-6H2,1H3,(H,10,11);2H,1H2;1H/b9-7+;;.
What are the key properties of N-(2-iminobut-3-enyl)butanamide;methanimine;molecular hydrogen?
N-(2-iminobut-3-enyl)butanamide;methanimine;molecular hydrogen has a molecular weight of 185.27 g/mol, XLogP of 1.62, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-iminobut-3-enyl)butanamide;methanimine;molecular hydrogen is sourced from PubChem (CID 144540771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).