4-amino-N-[(4Z,6Z)-4-(methylamino)octa-4,6-dienyl]butanamide

C13H25N3O — CID 137427779

IUPAC4-amino-N-[(4Z,6Z)-4-(methylamino)octa-4,6-dienyl]butanamide
SMILESC/C=C\C=C(\CCCNC(=O)CCCN)NC
InChIInChI=1S/C13H25N3O/c1-3-4-7-12(15-2)8-6-11-16-13(17)9-5-10-14/h3-4,7,15H,5-6,8-11,14H2,1-2H3,(H,16,17)/b4-3-,12-7-
InChIKeyBJZPDYYNMQKXAG-DQXWCLFKSA-N
MW239.36 g/mol
LogP1.30
Rot. Bonds9

About 4-amino-N-[(4Z,6Z)-4-(methylamino)octa-4,6-dienyl]butanamide

4-amino-N-[(4Z,6Z)-4-(methylamino)octa-4,6-dienyl]butanamide (PubChem CID 137427779) has the molecular formula C13H25N3O and a molecular weight of 239.36 g/mol. Its IUPAC name is 4-amino-N-[(4Z,6Z)-4-(methylamino)octa-4,6-dienyl]butanamide.

Molecular Properties

Compound Name4-amino-N-[(4Z,6Z)-4-(methylamino)octa-4,6-dienyl]butanamide
PubChem CID137427779
Molecular FormulaC13H25N3O
Molecular Weight239.36 g/mol
Exact Mass239.20
IUPAC Name4-amino-N-[(4Z,6Z)-4-(methylamino)octa-4,6-dienyl]butanamide
SMILESC/C=C\C=C(\CCCNC(=O)CCCN)NC
InChIInChI=1S/C13H25N3O/c1-3-4-7-12(15-2)8-6-11-16-13(17)9-5-10-14/h3-4,7,15H,5-6,8-11,14H2,1-2H3,(H,16,17)/b4-3-,12-7-
InChIKeyBJZPDYYNMQKXAG-DQXWCLFKSA-N
XLogP1.30
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(4Z,6Z)-4-(methylamino)octa-4,6-dienyl]butanamide?
The IUPAC name of 4-amino-N-[(4Z,6Z)-4-(methylamino)octa-4,6-dienyl]butanamide (CID 137427779) is 4-amino-N-[(4Z,6Z)-4-(methylamino)octa-4,6-dienyl]butanamide.
What is the SMILES notation for 4-amino-N-[(4Z,6Z)-4-(methylamino)octa-4,6-dienyl]butanamide?
The canonical SMILES for 4-amino-N-[(4Z,6Z)-4-(methylamino)octa-4,6-dienyl]butanamide is C/C=C\C=C(\CCCNC(=O)CCCN)NC.
What is the InChIKey of 4-amino-N-[(4Z,6Z)-4-(methylamino)octa-4,6-dienyl]butanamide?
The InChIKey is BJZPDYYNMQKXAG-DQXWCLFKSA-N. The full InChI is InChI=1S/C13H25N3O/c1-3-4-7-12(15-2)8-6-11-16-13(17)9-5-10-14/h3-4,7,15H,5-6,8-11,14H2,1-2H3,(H,16,17)/b4-3-,12-7-.
What are the key properties of 4-amino-N-[(4Z,6Z)-4-(methylamino)octa-4,6-dienyl]butanamide?
4-amino-N-[(4Z,6Z)-4-(methylamino)octa-4,6-dienyl]butanamide has a molecular weight of 239.36 g/mol, XLogP of 1.30, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(4Z,6Z)-4-(methylamino)octa-4,6-dienyl]butanamide is sourced from PubChem (CID 137427779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).