N-[(3Z)-4-(aminomethylideneamino)buta-1,3-dien-2-yl]propanamide

C8H13N3O — CID 89156185

IUPACN-[(3Z)-4-(aminomethylideneamino)buta-1,3-dien-2-yl]propanamide
SMILESC=C(/C=C\N=C\N)NC(=O)CC
InChIInChI=1S/C8H13N3O/c1-3-8(12)11-7(2)4-5-10-6-9/h4-6H,2-3H2,1H3,(H2,9,10)(H,11,12)/b5-4-
InChIKeyWNKWLYXGMJXDOM-PLNGDYQASA-N
MW167.21 g/mol
LogP0.53
Rot. Bonds4

About N-[(3Z)-4-(aminomethylideneamino)buta-1,3-dien-2-yl]propanamide

N-[(3Z)-4-(aminomethylideneamino)buta-1,3-dien-2-yl]propanamide (PubChem CID 89156185) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is N-[(3Z)-4-(aminomethylideneamino)buta-1,3-dien-2-yl]propanamide.

Molecular Properties

Compound NameN-[(3Z)-4-(aminomethylideneamino)buta-1,3-dien-2-yl]propanamide
PubChem CID89156185
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC NameN-[(3Z)-4-(aminomethylideneamino)buta-1,3-dien-2-yl]propanamide
SMILESC=C(/C=C\N=C\N)NC(=O)CC
InChIInChI=1S/C8H13N3O/c1-3-8(12)11-7(2)4-5-10-6-9/h4-6H,2-3H2,1H3,(H2,9,10)(H,11,12)/b5-4-
InChIKeyWNKWLYXGMJXDOM-PLNGDYQASA-N
XLogP0.53
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[(3Z)-4-(aminomethylideneamino)buta-1,3-dien-2-yl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-4-(aminomethylideneamino)buta-1,3-dien-2-yl]propanamide?
The IUPAC name of N-[(3Z)-4-(aminomethylideneamino)buta-1,3-dien-2-yl]propanamide (CID 89156185) is N-[(3Z)-4-(aminomethylideneamino)buta-1,3-dien-2-yl]propanamide.
What is the SMILES notation for N-[(3Z)-4-(aminomethylideneamino)buta-1,3-dien-2-yl]propanamide?
The canonical SMILES for N-[(3Z)-4-(aminomethylideneamino)buta-1,3-dien-2-yl]propanamide is C=C(/C=C\N=C\N)NC(=O)CC.
What is the InChIKey of N-[(3Z)-4-(aminomethylideneamino)buta-1,3-dien-2-yl]propanamide?
The InChIKey is WNKWLYXGMJXDOM-PLNGDYQASA-N. The full InChI is InChI=1S/C8H13N3O/c1-3-8(12)11-7(2)4-5-10-6-9/h4-6H,2-3H2,1H3,(H2,9,10)(H,11,12)/b5-4-.
What are the key properties of N-[(3Z)-4-(aminomethylideneamino)buta-1,3-dien-2-yl]propanamide?
N-[(3Z)-4-(aminomethylideneamino)buta-1,3-dien-2-yl]propanamide has a molecular weight of 167.21 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-4-(aminomethylideneamino)buta-1,3-dien-2-yl]propanamide is sourced from PubChem (CID 89156185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).