ethane;4-[4-[[6-ethanimidoyl-5-(methylamino)-3-pyridinyl]oxy]-2-pyridinyl]-2-methylbenzamide

C23H27N5O2 — CID 171537133

IUPACethane;4-[4-[[6-ethanimidoyl-5-(methylamino)-3-pyridinyl]oxy]-2-pyridinyl]-2-methylbenzamide
SMILESCC.[H]/N=C(\C)c1ncc(Oc2ccnc(-c3ccc(C(N)=O)c(C)c3)c2)cc1NC
InChIInChI=1S/C21H21N5O2.C2H6/c1-12-8-14(4-5-17(12)21(23)27)18-9-15(6-7-25-18)28-16-10-19(24-3)20(13(2)22)26-11-16;1-2/h4-11,22,24H,1-3H3,(H2,23,27);1-2H3/b22-13+;
InChIKeyIPNVXWBZGNFOPZ-PNAHYYPNSA-N
MW405.50 g/mol
LogP4.80
Rot. Bonds6

About ethane;4-[4-[[6-ethanimidoyl-5-(methylamino)-3-pyridinyl]oxy]-2-pyridinyl]-2-methylbenzamide

ethane;4-[4-[[6-ethanimidoyl-5-(methylamino)-3-pyridinyl]oxy]-2-pyridinyl]-2-methylbenzamide (PubChem CID 171537133) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is ethane;4-[4-[[6-ethanimidoyl-5-(methylamino)-3-pyridinyl]oxy]-2-pyridinyl]-2-methylbenzamide.

Molecular Properties

Compound Nameethane;4-[4-[[6-ethanimidoyl-5-(methylamino)-3-pyridinyl]oxy]-2-pyridinyl]-2-methylbenzamide
PubChem CID171537133
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Nameethane;4-[4-[[6-ethanimidoyl-5-(methylamino)-3-pyridinyl]oxy]-2-pyridinyl]-2-methylbenzamide
SMILESCC.[H]/N=C(\C)c1ncc(Oc2ccnc(-c3ccc(C(N)=O)c(C)c3)c2)cc1NC
InChIInChI=1S/C21H21N5O2.C2H6/c1-12-8-14(4-5-17(12)21(23)27)18-9-15(6-7-25-18)28-16-10-19(24-3)20(13(2)22)26-11-16;1-2/h4-11,22,24H,1-3H3,(H2,23,27);1-2H3/b22-13+;
InChIKeyIPNVXWBZGNFOPZ-PNAHYYPNSA-N
XLogP4.80
TPSA113.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;4-[4-[[6-ethanimidoyl-5-(methylamino)-3-pyridinyl]oxy]-2-pyridinyl]-2-methylbenzamide?
The IUPAC name of ethane;4-[4-[[6-ethanimidoyl-5-(methylamino)-3-pyridinyl]oxy]-2-pyridinyl]-2-methylbenzamide (CID 171537133) is ethane;4-[4-[[6-ethanimidoyl-5-(methylamino)-3-pyridinyl]oxy]-2-pyridinyl]-2-methylbenzamide.
What is the SMILES notation for ethane;4-[4-[[6-ethanimidoyl-5-(methylamino)-3-pyridinyl]oxy]-2-pyridinyl]-2-methylbenzamide?
The canonical SMILES for ethane;4-[4-[[6-ethanimidoyl-5-(methylamino)-3-pyridinyl]oxy]-2-pyridinyl]-2-methylbenzamide is CC.[H]/N=C(\C)c1ncc(Oc2ccnc(-c3ccc(C(N)=O)c(C)c3)c2)cc1NC.
What is the InChIKey of ethane;4-[4-[[6-ethanimidoyl-5-(methylamino)-3-pyridinyl]oxy]-2-pyridinyl]-2-methylbenzamide?
The InChIKey is IPNVXWBZGNFOPZ-PNAHYYPNSA-N. The full InChI is InChI=1S/C21H21N5O2.C2H6/c1-12-8-14(4-5-17(12)21(23)27)18-9-15(6-7-25-18)28-16-10-19(24-3)20(13(2)22)26-11-16;1-2/h4-11,22,24H,1-3H3,(H2,23,27);1-2H3/b22-13+;.
What are the key properties of ethane;4-[4-[[6-ethanimidoyl-5-(methylamino)-3-pyridinyl]oxy]-2-pyridinyl]-2-methylbenzamide?
ethane;4-[4-[[6-ethanimidoyl-5-(methylamino)-3-pyridinyl]oxy]-2-pyridinyl]-2-methylbenzamide has a molecular weight of 405.50 g/mol, XLogP of 4.80, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[4-[[6-ethanimidoyl-5-(methylamino)-3-pyridinyl]oxy]-2-pyridinyl]-2-methylbenzamide is sourced from PubChem (CID 171537133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).