3-ethanimidoyl-6-(1-ethoxyethenyl)-N-methyl-4-(4-piperazin-1-ylphenyl)pyridin-2-amine

C22H29N5O — CID 145290383

IUPAC3-ethanimidoyl-6-(1-ethoxyethenyl)-N-methyl-4-(4-piperazin-1-ylphenyl)pyridin-2-amine
SMILES[H]/N=C(\C)c1c(-c2ccc(N3CCNCC3)cc2)cc(C(=C)OCC)nc1NC
InChIInChI=1S/C22H29N5O/c1-5-28-16(3)20-14-19(21(15(2)23)22(24-4)26-20)17-6-8-18(9-7-17)27-12-10-25-11-13-27/h6-9,14,23,25H,3,5,10-13H2,1-2,4H3,(H,24,26)/b23-15+
InChIKeyITPCEAWMDZKZSR-HZHRSRAPSA-N
MW379.51 g/mol
LogP3.59
Rot. Bonds7

About 3-ethanimidoyl-6-(1-ethoxyethenyl)-N-methyl-4-(4-piperazin-1-ylphenyl)pyridin-2-amine

3-ethanimidoyl-6-(1-ethoxyethenyl)-N-methyl-4-(4-piperazin-1-ylphenyl)pyridin-2-amine (PubChem CID 145290383) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is 3-ethanimidoyl-6-(1-ethoxyethenyl)-N-methyl-4-(4-piperazin-1-ylphenyl)pyridin-2-amine.

Molecular Properties

Compound Name3-ethanimidoyl-6-(1-ethoxyethenyl)-N-methyl-4-(4-piperazin-1-ylphenyl)pyridin-2-amine
PubChem CID145290383
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC Name3-ethanimidoyl-6-(1-ethoxyethenyl)-N-methyl-4-(4-piperazin-1-ylphenyl)pyridin-2-amine
SMILES[H]/N=C(\C)c1c(-c2ccc(N3CCNCC3)cc2)cc(C(=C)OCC)nc1NC
InChIInChI=1S/C22H29N5O/c1-5-28-16(3)20-14-19(21(15(2)23)22(24-4)26-20)17-6-8-18(9-7-17)27-12-10-25-11-13-27/h6-9,14,23,25H,3,5,10-13H2,1-2,4H3,(H,24,26)/b23-15+
InChIKeyITPCEAWMDZKZSR-HZHRSRAPSA-N
XLogP3.59
TPSA73.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethanimidoyl-6-(1-ethoxyethenyl)-N-methyl-4-(4-piperazin-1-ylphenyl)pyridin-2-amine?
The IUPAC name of 3-ethanimidoyl-6-(1-ethoxyethenyl)-N-methyl-4-(4-piperazin-1-ylphenyl)pyridin-2-amine (CID 145290383) is 3-ethanimidoyl-6-(1-ethoxyethenyl)-N-methyl-4-(4-piperazin-1-ylphenyl)pyridin-2-amine.
What is the SMILES notation for 3-ethanimidoyl-6-(1-ethoxyethenyl)-N-methyl-4-(4-piperazin-1-ylphenyl)pyridin-2-amine?
The canonical SMILES for 3-ethanimidoyl-6-(1-ethoxyethenyl)-N-methyl-4-(4-piperazin-1-ylphenyl)pyridin-2-amine is [H]/N=C(\C)c1c(-c2ccc(N3CCNCC3)cc2)cc(C(=C)OCC)nc1NC.
What is the InChIKey of 3-ethanimidoyl-6-(1-ethoxyethenyl)-N-methyl-4-(4-piperazin-1-ylphenyl)pyridin-2-amine?
The InChIKey is ITPCEAWMDZKZSR-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H29N5O/c1-5-28-16(3)20-14-19(21(15(2)23)22(24-4)26-20)17-6-8-18(9-7-17)27-12-10-25-11-13-27/h6-9,14,23,25H,3,5,10-13H2,1-2,4H3,(H,24,26)/b23-15+.
What are the key properties of 3-ethanimidoyl-6-(1-ethoxyethenyl)-N-methyl-4-(4-piperazin-1-ylphenyl)pyridin-2-amine?
3-ethanimidoyl-6-(1-ethoxyethenyl)-N-methyl-4-(4-piperazin-1-ylphenyl)pyridin-2-amine has a molecular weight of 379.51 g/mol, XLogP of 3.59, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethanimidoyl-6-(1-ethoxyethenyl)-N-methyl-4-(4-piperazin-1-ylphenyl)pyridin-2-amine is sourced from PubChem (CID 145290383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).