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

C10H16N2O — CID 171523175

IUPACN-[(2S,3E)-3-[(methylideneamino)methylidene]pent-4-en-2-yl]propanamide
SMILESC=C/C(=C\N=C)[C@H](C)NC(=O)CC
InChIInChI=1S/C10H16N2O/c1-5-9(7-11-4)8(3)12-10(13)6-2/h5,7-8H,1,4,6H2,2-3H3,(H,12,13)/b9-7+/t8-/m0/s1
InChIKeyTWVIJBRHRCXOEF-INTFFVIUSA-N
MW180.25 g/mol
LogP1.67
Rot. Bonds5

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

N-[(2S,3E)-3-[(methylideneamino)methylidene]pent-4-en-2-yl]propanamide (PubChem CID 171523175) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is N-[(2S,3E)-3-[(methylideneamino)methylidene]pent-4-en-2-yl]propanamide.

Molecular Properties

Compound NameN-[(2S,3E)-3-[(methylideneamino)methylidene]pent-4-en-2-yl]propanamide
PubChem CID171523175
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC NameN-[(2S,3E)-3-[(methylideneamino)methylidene]pent-4-en-2-yl]propanamide
SMILESC=C/C(=C\N=C)[C@H](C)NC(=O)CC
InChIInChI=1S/C10H16N2O/c1-5-9(7-11-4)8(3)12-10(13)6-2/h5,7-8H,1,4,6H2,2-3H3,(H,12,13)/b9-7+/t8-/m0/s1
InChIKeyTWVIJBRHRCXOEF-INTFFVIUSA-N
XLogP1.67
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.67
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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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3E)-3-[(methylideneamino)methylidene]pent-4-en-2-yl]propanamide?
The IUPAC name of N-[(2S,3E)-3-[(methylideneamino)methylidene]pent-4-en-2-yl]propanamide (CID 171523175) is N-[(2S,3E)-3-[(methylideneamino)methylidene]pent-4-en-2-yl]propanamide.
What is the SMILES notation for N-[(2S,3E)-3-[(methylideneamino)methylidene]pent-4-en-2-yl]propanamide?
The canonical SMILES for N-[(2S,3E)-3-[(methylideneamino)methylidene]pent-4-en-2-yl]propanamide is C=C/C(=C\N=C)[C@H](C)NC(=O)CC.
What is the InChIKey of N-[(2S,3E)-3-[(methylideneamino)methylidene]pent-4-en-2-yl]propanamide?
The InChIKey is TWVIJBRHRCXOEF-INTFFVIUSA-N. The full InChI is InChI=1S/C10H16N2O/c1-5-9(7-11-4)8(3)12-10(13)6-2/h5,7-8H,1,4,6H2,2-3H3,(H,12,13)/b9-7+/t8-/m0/s1.
What are the key properties of N-[(2S,3E)-3-[(methylideneamino)methylidene]pent-4-en-2-yl]propanamide?
N-[(2S,3E)-3-[(methylideneamino)methylidene]pent-4-en-2-yl]propanamide has a molecular weight of 180.25 g/mol, XLogP of 1.67, 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 is sourced from PubChem (CID 171523175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).