N-[(3Z,5E)-5-amino-2-methylidenehepta-3,5-dienyl]butanamide

C12H20N2O — CID 88900993

IUPACN-[(3Z,5E)-5-amino-2-methylidenehepta-3,5-dienyl]butanamide
SMILESC=C(/C=C\C(N)=C/C)CNC(=O)CCC
InChIInChI=1S/C12H20N2O/c1-4-6-12(15)14-9-10(3)7-8-11(13)5-2/h5,7-8H,3-4,6,9,13H2,1-2H3,(H,14,15)/b8-7-,11-5+
InChIKeyNGACKTICLJDSHV-LTCQKBRTSA-N
MW208.31 g/mol
LogP1.88
Rot. Bonds6

About N-[(3Z,5E)-5-amino-2-methylidenehepta-3,5-dienyl]butanamide

N-[(3Z,5E)-5-amino-2-methylidenehepta-3,5-dienyl]butanamide (PubChem CID 88900993) has the molecular formula C12H20N2O and a molecular weight of 208.31 g/mol. Its IUPAC name is N-[(3Z,5E)-5-amino-2-methylidenehepta-3,5-dienyl]butanamide.

Molecular Properties

Compound NameN-[(3Z,5E)-5-amino-2-methylidenehepta-3,5-dienyl]butanamide
PubChem CID88900993
Molecular FormulaC12H20N2O
Molecular Weight208.31 g/mol
Exact Mass208.16
IUPAC NameN-[(3Z,5E)-5-amino-2-methylidenehepta-3,5-dienyl]butanamide
SMILESC=C(/C=C\C(N)=C/C)CNC(=O)CCC
InChIInChI=1S/C12H20N2O/c1-4-6-12(15)14-9-10(3)7-8-11(13)5-2/h5,7-8H,3-4,6,9,13H2,1-2H3,(H,14,15)/b8-7-,11-5+
InChIKeyNGACKTICLJDSHV-LTCQKBRTSA-N
XLogP1.88
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.31
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3Z,5E)-5-amino-2-methylidenehepta-3,5-dienyl]butanamide?
The IUPAC name of N-[(3Z,5E)-5-amino-2-methylidenehepta-3,5-dienyl]butanamide (CID 88900993) is N-[(3Z,5E)-5-amino-2-methylidenehepta-3,5-dienyl]butanamide.
What is the SMILES notation for N-[(3Z,5E)-5-amino-2-methylidenehepta-3,5-dienyl]butanamide?
The canonical SMILES for N-[(3Z,5E)-5-amino-2-methylidenehepta-3,5-dienyl]butanamide is C=C(/C=C\C(N)=C/C)CNC(=O)CCC.
What is the InChIKey of N-[(3Z,5E)-5-amino-2-methylidenehepta-3,5-dienyl]butanamide?
The InChIKey is NGACKTICLJDSHV-LTCQKBRTSA-N. The full InChI is InChI=1S/C12H20N2O/c1-4-6-12(15)14-9-10(3)7-8-11(13)5-2/h5,7-8H,3-4,6,9,13H2,1-2H3,(H,14,15)/b8-7-,11-5+.
What are the key properties of N-[(3Z,5E)-5-amino-2-methylidenehepta-3,5-dienyl]butanamide?
N-[(3Z,5E)-5-amino-2-methylidenehepta-3,5-dienyl]butanamide has a molecular weight of 208.31 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z,5E)-5-amino-2-methylidenehepta-3,5-dienyl]butanamide is sourced from PubChem (CID 88900993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).