N-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]butanamide

C10H16N2O — CID 167069380

IUPACN-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]butanamide
SMILESC=N/C=C\C(=C/C)NC(=O)CCC
InChIInChI=1S/C10H16N2O/c1-4-6-10(13)12-9(5-2)7-8-11-3/h5,7-8H,3-4,6H2,1-2H3,(H,12,13)/b8-7-,9-5+
InChIKeyBXHDSIIRJLSAHQ-ISXYNVPDSA-N
MW180.25 g/mol
LogP2.02
Rot. Bonds5

About N-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]butanamide

N-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]butanamide (PubChem CID 167069380) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is N-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]butanamide.

Molecular Properties

Compound NameN-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]butanamide
PubChem CID167069380
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC NameN-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]butanamide
SMILESC=N/C=C\C(=C/C)NC(=O)CCC
InChIInChI=1S/C10H16N2O/c1-4-6-10(13)12-9(5-2)7-8-11-3/h5,7-8H,3-4,6H2,1-2H3,(H,12,13)/b8-7-,9-5+
InChIKeyBXHDSIIRJLSAHQ-ISXYNVPDSA-N
XLogP2.02
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 ≤ 52.02
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-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]butanamide?
The IUPAC name of N-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]butanamide (CID 167069380) is N-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]butanamide.
What is the SMILES notation for N-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]butanamide?
The canonical SMILES for N-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]butanamide is C=N/C=C\C(=C/C)NC(=O)CCC.
What is the InChIKey of N-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]butanamide?
The InChIKey is BXHDSIIRJLSAHQ-ISXYNVPDSA-N. The full InChI is InChI=1S/C10H16N2O/c1-4-6-10(13)12-9(5-2)7-8-11-3/h5,7-8H,3-4,6H2,1-2H3,(H,12,13)/b8-7-,9-5+.
What are the key properties of N-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]butanamide?
N-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]butanamide has a molecular weight of 180.25 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]butanamide is sourced from PubChem (CID 167069380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).