N-methyl-1-[[2-methyl-3-[(1Z)-3-methylbuta-1,3-dienyl]-2-azabicyclo[4.2.0]oct-7-en-5-ylidene]amino]ethenamine

C16H23N3 — CID 174074343

IUPACN-methyl-1-[[2-methyl-3-[(1Z)-3-methylbuta-1,3-dienyl]-2-azabicyclo[4.2.0]oct-7-en-5-ylidene]amino]ethenamine
SMILESC=C(C)/C=C\C1CC(=NC(=C)NC)C2C=CC2N1C
InChIInChI=1S/C16H23N3/c1-11(2)6-7-13-10-15(18-12(3)17-4)14-8-9-16(14)19(13)5/h6-9,13-14,16-17H,1,3,10H2,2,4-5H3/b7-6-,18-15?
InChIKeyYMPOLSQEWATZTE-UZRJFRDCSA-N
MW257.38 g/mol
LogP2.51
Rot. Bonds4

About N-methyl-1-[[2-methyl-3-[(1Z)-3-methylbuta-1,3-dienyl]-2-azabicyclo[4.2.0]oct-7-en-5-ylidene]amino]ethenamine

N-methyl-1-[[2-methyl-3-[(1Z)-3-methylbuta-1,3-dienyl]-2-azabicyclo[4.2.0]oct-7-en-5-ylidene]amino]ethenamine (PubChem CID 174074343) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is N-methyl-1-[[2-methyl-3-[(1Z)-3-methylbuta-1,3-dienyl]-2-azabicyclo[4.2.0]oct-7-en-5-ylidene]amino]ethenamine.

Molecular Properties

Compound NameN-methyl-1-[[2-methyl-3-[(1Z)-3-methylbuta-1,3-dienyl]-2-azabicyclo[4.2.0]oct-7-en-5-ylidene]amino]ethenamine
PubChem CID174074343
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC NameN-methyl-1-[[2-methyl-3-[(1Z)-3-methylbuta-1,3-dienyl]-2-azabicyclo[4.2.0]oct-7-en-5-ylidene]amino]ethenamine
SMILESC=C(C)/C=C\C1CC(=NC(=C)NC)C2C=CC2N1C
InChIInChI=1S/C16H23N3/c1-11(2)6-7-13-10-15(18-12(3)17-4)14-8-9-16(14)19(13)5/h6-9,13-14,16-17H,1,3,10H2,2,4-5H3/b7-6-,18-15?
InChIKeyYMPOLSQEWATZTE-UZRJFRDCSA-N
XLogP2.51
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 52.51
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[[2-methyl-3-[(1Z)-3-methylbuta-1,3-dienyl]-2-azabicyclo[4.2.0]oct-7-en-5-ylidene]amino]ethenamine?
The IUPAC name of N-methyl-1-[[2-methyl-3-[(1Z)-3-methylbuta-1,3-dienyl]-2-azabicyclo[4.2.0]oct-7-en-5-ylidene]amino]ethenamine (CID 174074343) is N-methyl-1-[[2-methyl-3-[(1Z)-3-methylbuta-1,3-dienyl]-2-azabicyclo[4.2.0]oct-7-en-5-ylidene]amino]ethenamine.
What is the SMILES notation for N-methyl-1-[[2-methyl-3-[(1Z)-3-methylbuta-1,3-dienyl]-2-azabicyclo[4.2.0]oct-7-en-5-ylidene]amino]ethenamine?
The canonical SMILES for N-methyl-1-[[2-methyl-3-[(1Z)-3-methylbuta-1,3-dienyl]-2-azabicyclo[4.2.0]oct-7-en-5-ylidene]amino]ethenamine is C=C(C)/C=C\C1CC(=NC(=C)NC)C2C=CC2N1C.
What is the InChIKey of N-methyl-1-[[2-methyl-3-[(1Z)-3-methylbuta-1,3-dienyl]-2-azabicyclo[4.2.0]oct-7-en-5-ylidene]amino]ethenamine?
The InChIKey is YMPOLSQEWATZTE-UZRJFRDCSA-N. The full InChI is InChI=1S/C16H23N3/c1-11(2)6-7-13-10-15(18-12(3)17-4)14-8-9-16(14)19(13)5/h6-9,13-14,16-17H,1,3,10H2,2,4-5H3/b7-6-,18-15?.
What are the key properties of N-methyl-1-[[2-methyl-3-[(1Z)-3-methylbuta-1,3-dienyl]-2-azabicyclo[4.2.0]oct-7-en-5-ylidene]amino]ethenamine?
N-methyl-1-[[2-methyl-3-[(1Z)-3-methylbuta-1,3-dienyl]-2-azabicyclo[4.2.0]oct-7-en-5-ylidene]amino]ethenamine has a molecular weight of 257.38 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[[2-methyl-3-[(1Z)-3-methylbuta-1,3-dienyl]-2-azabicyclo[4.2.0]oct-7-en-5-ylidene]amino]ethenamine is sourced from PubChem (CID 174074343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).