N-[(2S,3E)-3-[(methylideneamino)methylidene]pent-4-en-2-yl]propanamide;molecular hydrogen

C10H18N2O — CID 171523174

IUPACN-[(2S,3E)-3-[(methylideneamino)methylidene]pent-4-en-2-yl]propanamide;molecular hydrogen
SMILESC=C/C(=C\N=C)[C@H](C)NC(=O)CC.[H][H]
InChIInChI=1S/C10H16N2O.H2/c1-5-9(7-11-4)8(3)12-10(13)6-2;/h5,7-8H,1,4,6H2,2-3H3,(H,12,13);1H/b9-7+;/t8-;/m0./s1
InChIKeyJJAYYWSHNWGKCT-RFSQBCIWSA-N
MW182.27 g/mol
LogP1.92
Rot. Bonds5

About N-[(2S,3E)-3-[(methylideneamino)methylidene]pent-4-en-2-yl]propanamide;molecular hydrogen

N-[(2S,3E)-3-[(methylideneamino)methylidene]pent-4-en-2-yl]propanamide;molecular hydrogen (PubChem CID 171523174) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is N-[(2S,3E)-3-[(methylideneamino)methylidene]pent-4-en-2-yl]propanamide;molecular hydrogen.

Molecular Properties

Compound NameN-[(2S,3E)-3-[(methylideneamino)methylidene]pent-4-en-2-yl]propanamide;molecular hydrogen
PubChem CID171523174
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC NameN-[(2S,3E)-3-[(methylideneamino)methylidene]pent-4-en-2-yl]propanamide;molecular hydrogen
SMILESC=C/C(=C\N=C)[C@H](C)NC(=O)CC.[H][H]
InChIInChI=1S/C10H16N2O.H2/c1-5-9(7-11-4)8(3)12-10(13)6-2;/h5,7-8H,1,4,6H2,2-3H3,(H,12,13);1H/b9-7+;/t8-;/m0./s1
InChIKeyJJAYYWSHNWGKCT-RFSQBCIWSA-N
XLogP1.92
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-5-[[(Z)-prop-1-enyl]amino]pent-4-en-2-yl]propanamide
CID 89256545
N-(3-methylidenepent-4-en-2-yl)acetamide
CID 91520446
N-cyclobutyl-2-[(methylideneamino)methylidene]but-3-enamide
CID 123965543
N-[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]propanamide
CID 142817717
N-[(3Z)-3-[(methylideneamino)methylidene]pent-4-enyl]acetamide
CID 143571918
(2E)-N-ethyl-2-[(methylideneamino)methylidene]but-3-enamide
CID 144105627
(2E)-2-[(methylideneamino)methylidene]-N-propylbut-3-enamide
CID 144294326
N-[(E)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]acetamide
CID 144540768
2-methyl-N-[(4E)-4-[(methylideneamino)methylidene]hex-5-en-3-yl]propanamide
CID 163258986
ethane;2-methyl-N-[(2E)-2-(methylaminomethylidene)but-3-enyl]propanamide
CID 172384182
(2E)-2-[(methylideneamino)methylidene]-N-prop-2-enylbut-3-enamide
CID 178010414
(Z,2E)-4-amino-2-(aminomethylidene)-N-propan-2-ylbut-3-enamide
CID 178037123

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3E)-3-[(methylideneamino)methylidene]pent-4-en-2-yl]propanamide;molecular hydrogen?
The IUPAC name of N-[(2S,3E)-3-[(methylideneamino)methylidene]pent-4-en-2-yl]propanamide;molecular hydrogen (CID 171523174) is N-[(2S,3E)-3-[(methylideneamino)methylidene]pent-4-en-2-yl]propanamide;molecular hydrogen.
What is the SMILES notation for N-[(2S,3E)-3-[(methylideneamino)methylidene]pent-4-en-2-yl]propanamide;molecular hydrogen?
The canonical SMILES for N-[(2S,3E)-3-[(methylideneamino)methylidene]pent-4-en-2-yl]propanamide;molecular hydrogen is C=C/C(=C\N=C)[C@H](C)NC(=O)CC.[H][H].
What is the InChIKey of N-[(2S,3E)-3-[(methylideneamino)methylidene]pent-4-en-2-yl]propanamide;molecular hydrogen?
The InChIKey is JJAYYWSHNWGKCT-RFSQBCIWSA-N. The full InChI is InChI=1S/C10H16N2O.H2/c1-5-9(7-11-4)8(3)12-10(13)6-2;/h5,7-8H,1,4,6H2,2-3H3,(H,12,13);1H/b9-7+;/t8-;/m0./s1.
What are the key properties of N-[(2S,3E)-3-[(methylideneamino)methylidene]pent-4-en-2-yl]propanamide;molecular hydrogen?
N-[(2S,3E)-3-[(methylideneamino)methylidene]pent-4-en-2-yl]propanamide;molecular hydrogen has a molecular weight of 182.27 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3E)-3-[(methylideneamino)methylidene]pent-4-en-2-yl]propanamide;molecular hydrogen is sourced from PubChem (CID 171523174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).