N-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-2,2-dimethylpropanamide

C9H17N3O — CID 131970318

IUPACN-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC(/C=C\N)=C/N
InChIInChI=1S/C9H17N3O/c1-9(2,3)8(13)12-7(6-11)4-5-10/h4-6H,10-11H2,1-3H3,(H,12,13)/b5-4-,7-6+
InChIKeyQCLUSADIQRMKAJ-SCFJQAPRSA-N
MW183.25 g/mol
LogP0.42
Rot. Bonds2

About N-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-2,2-dimethylpropanamide

N-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-2,2-dimethylpropanamide (PubChem CID 131970318) has the molecular formula C9H17N3O and a molecular weight of 183.25 g/mol. Its IUPAC name is N-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-2,2-dimethylpropanamide
PubChem CID131970318
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC NameN-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC(/C=C\N)=C/N
InChIInChI=1S/C9H17N3O/c1-9(2,3)8(13)12-7(6-11)4-5-10/h4-6H,10-11H2,1-3H3,(H,12,13)/b5-4-,7-6+
InChIKeyQCLUSADIQRMKAJ-SCFJQAPRSA-N
XLogP0.42
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-2,2-dimethylpropanamide (CID 131970318) is N-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NC(/C=C\N)=C/N.
What is the InChIKey of N-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-2,2-dimethylpropanamide?
The InChIKey is QCLUSADIQRMKAJ-SCFJQAPRSA-N. The full InChI is InChI=1S/C9H17N3O/c1-9(2,3)8(13)12-7(6-11)4-5-10/h4-6H,10-11H2,1-3H3,(H,12,13)/b5-4-,7-6+.
What are the key properties of N-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-2,2-dimethylpropanamide?
N-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-2,2-dimethylpropanamide has a molecular weight of 183.25 g/mol, XLogP of 0.42, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 131970318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).