N-[(E)-but-2-enyl]-3,4-bis(methylimino)butanamide;ethane

C14H29N3O — CID 178010819

IUPACN-[(E)-but-2-enyl]-3,4-bis(methylimino)butanamide;ethane
SMILESC/C=C/CNC(=O)CC(/C=N/C)=N/C.CC.CC
InChIInChI=1S/C10H17N3O.2C2H6/c1-4-5-6-13-10(14)7-9(12-3)8-11-2;2*1-2/h4-5,8H,6-7H2,1-3H3,(H,13,14);2*1-2H3/b5-4+,11-8+,12-9-;;
InChIKeyMBHSSSLLJUHDQZ-INGZFVQBSA-N
MW255.41 g/mol
LogP2.89
Rot. Bonds5

About N-[(E)-but-2-enyl]-3,4-bis(methylimino)butanamide;ethane

N-[(E)-but-2-enyl]-3,4-bis(methylimino)butanamide;ethane (PubChem CID 178010819) has the molecular formula C14H29N3O and a molecular weight of 255.41 g/mol. Its IUPAC name is N-[(E)-but-2-enyl]-3,4-bis(methylimino)butanamide;ethane.

Molecular Properties

Compound NameN-[(E)-but-2-enyl]-3,4-bis(methylimino)butanamide;ethane
PubChem CID178010819
Molecular FormulaC14H29N3O
Molecular Weight255.41 g/mol
Exact Mass255.23
IUPAC NameN-[(E)-but-2-enyl]-3,4-bis(methylimino)butanamide;ethane
SMILESC/C=C/CNC(=O)CC(/C=N/C)=N/C.CC.CC
InChIInChI=1S/C10H17N3O.2C2H6/c1-4-5-6-13-10(14)7-9(12-3)8-11-2;2*1-2/h4-5,8H,6-7H2,1-3H3,(H,13,14);2*1-2H3/b5-4+,11-8+,12-9-;;
InChIKeyMBHSSSLLJUHDQZ-INGZFVQBSA-N
XLogP2.89
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.41
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(E)-but-2-enyl]-3,4-bis(methylimino)butanamide;ethane 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-[(E)-but-2-enyl]-3,4-bis(methylimino)butanamide;ethane?
The IUPAC name of N-[(E)-but-2-enyl]-3,4-bis(methylimino)butanamide;ethane (CID 178010819) is N-[(E)-but-2-enyl]-3,4-bis(methylimino)butanamide;ethane.
What is the SMILES notation for N-[(E)-but-2-enyl]-3,4-bis(methylimino)butanamide;ethane?
The canonical SMILES for N-[(E)-but-2-enyl]-3,4-bis(methylimino)butanamide;ethane is C/C=C/CNC(=O)CC(/C=N/C)=N/C.CC.CC.
What is the InChIKey of N-[(E)-but-2-enyl]-3,4-bis(methylimino)butanamide;ethane?
The InChIKey is MBHSSSLLJUHDQZ-INGZFVQBSA-N. The full InChI is InChI=1S/C10H17N3O.2C2H6/c1-4-5-6-13-10(14)7-9(12-3)8-11-2;2*1-2/h4-5,8H,6-7H2,1-3H3,(H,13,14);2*1-2H3/b5-4+,11-8+,12-9-;;.
What are the key properties of N-[(E)-but-2-enyl]-3,4-bis(methylimino)butanamide;ethane?
N-[(E)-but-2-enyl]-3,4-bis(methylimino)butanamide;ethane has a molecular weight of 255.41 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-but-2-enyl]-3,4-bis(methylimino)butanamide;ethane is sourced from PubChem (CID 178010819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).