(Z)-N-[(2E)-2-(dimethylaminomethylidene)but-3-enyl]-2-methyliminopent-3-enamide

C13H21N3O — CID 155714614

IUPAC(Z)-N-[(2E)-2-(dimethylaminomethylidene)but-3-enyl]-2-methyliminopent-3-enamide
SMILESC=C/C(=C\N(C)C)CNC(=O)C(/C=C\C)=N/C
InChIInChI=1S/C13H21N3O/c1-6-8-12(14-3)13(17)15-9-11(7-2)10-16(4)5/h6-8,10H,2,9H2,1,3-5H3,(H,15,17)/b8-6-,11-10+,14-12+
InChIKeyMQSITMRFDAAVPS-UNNUTTNRSA-N
MW235.33 g/mol
LogP1.38
Rot. Bonds6

About (Z)-N-[(2E)-2-(dimethylaminomethylidene)but-3-enyl]-2-methyliminopent-3-enamide

(Z)-N-[(2E)-2-(dimethylaminomethylidene)but-3-enyl]-2-methyliminopent-3-enamide (PubChem CID 155714614) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is (Z)-N-[(2E)-2-(dimethylaminomethylidene)but-3-enyl]-2-methyliminopent-3-enamide.

Molecular Properties

Compound Name(Z)-N-[(2E)-2-(dimethylaminomethylidene)but-3-enyl]-2-methyliminopent-3-enamide
PubChem CID155714614
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name(Z)-N-[(2E)-2-(dimethylaminomethylidene)but-3-enyl]-2-methyliminopent-3-enamide
SMILESC=C/C(=C\N(C)C)CNC(=O)C(/C=C\C)=N/C
InChIInChI=1S/C13H21N3O/c1-6-8-12(14-3)13(17)15-9-11(7-2)10-16(4)5/h6-8,10H,2,9H2,1,3-5H3,(H,15,17)/b8-6-,11-10+,14-12+
InChIKeyMQSITMRFDAAVPS-UNNUTTNRSA-N
XLogP1.38
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (Z)-N-[(2E)-2-(dimethylaminomethylidene)but-3-enyl]-2-methyliminopent-3-enamide?
The IUPAC name of (Z)-N-[(2E)-2-(dimethylaminomethylidene)but-3-enyl]-2-methyliminopent-3-enamide (CID 155714614) is (Z)-N-[(2E)-2-(dimethylaminomethylidene)but-3-enyl]-2-methyliminopent-3-enamide.
What is the SMILES notation for (Z)-N-[(2E)-2-(dimethylaminomethylidene)but-3-enyl]-2-methyliminopent-3-enamide?
The canonical SMILES for (Z)-N-[(2E)-2-(dimethylaminomethylidene)but-3-enyl]-2-methyliminopent-3-enamide is C=C/C(=C\N(C)C)CNC(=O)C(/C=C\C)=N/C.
What is the InChIKey of (Z)-N-[(2E)-2-(dimethylaminomethylidene)but-3-enyl]-2-methyliminopent-3-enamide?
The InChIKey is MQSITMRFDAAVPS-UNNUTTNRSA-N. The full InChI is InChI=1S/C13H21N3O/c1-6-8-12(14-3)13(17)15-9-11(7-2)10-16(4)5/h6-8,10H,2,9H2,1,3-5H3,(H,15,17)/b8-6-,11-10+,14-12+.
What are the key properties of (Z)-N-[(2E)-2-(dimethylaminomethylidene)but-3-enyl]-2-methyliminopent-3-enamide?
(Z)-N-[(2E)-2-(dimethylaminomethylidene)but-3-enyl]-2-methyliminopent-3-enamide has a molecular weight of 235.33 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(2E)-2-(dimethylaminomethylidene)but-3-enyl]-2-methyliminopent-3-enamide is sourced from PubChem (CID 155714614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).