4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[6-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)pyridine-3-carboximidoyl]aniline

C25H26Cl2N6O — CID 164565862

IUPAC4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[6-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)pyridine-3-carboximidoyl]aniline
SMILES[H]/N=C(/c1ccc(N2CCN(C)C3(CC3)C2)nc1)c1cc(OCc2c(Cl)cncc2Cl)ccc1N
InChIInChI=1S/C25H26Cl2N6O/c1-32-8-9-33(15-25(32)6-7-25)23-5-2-16(11-31-23)24(29)18-10-17(3-4-22(18)28)34-14-19-20(26)12-30-13-21(19)27/h2-5,10-13,29H,6-9,14-15,28H2,1H3/b29-24-
InChIKeyNJMDZEXGOFPGIO-OLFWJLLRSA-N
MW497.43 g/mol
LogP4.65
Rot. Bonds6

About 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[6-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)pyridine-3-carboximidoyl]aniline

4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[6-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)pyridine-3-carboximidoyl]aniline (PubChem CID 164565862) has the molecular formula C25H26Cl2N6O and a molecular weight of 497.43 g/mol. Its IUPAC name is 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[6-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)pyridine-3-carboximidoyl]aniline.

Molecular Properties

Compound Name4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[6-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)pyridine-3-carboximidoyl]aniline
PubChem CID164565862
Molecular FormulaC25H26Cl2N6O
Molecular Weight497.43 g/mol
Exact Mass496.15
IUPAC Name4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[6-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)pyridine-3-carboximidoyl]aniline
SMILES[H]/N=C(/c1ccc(N2CCN(C)C3(CC3)C2)nc1)c1cc(OCc2c(Cl)cncc2Cl)ccc1N
InChIInChI=1S/C25H26Cl2N6O/c1-32-8-9-33(15-25(32)6-7-25)23-5-2-16(11-31-23)24(29)18-10-17(3-4-22(18)28)34-14-19-20(26)12-30-13-21(19)27/h2-5,10-13,29H,6-9,14-15,28H2,1H3/b29-24-
InChIKeyNJMDZEXGOFPGIO-OLFWJLLRSA-N
XLogP4.65
TPSA91.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.43
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[6-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)pyridine-3-carboximidoyl]aniline?
The IUPAC name of 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[6-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)pyridine-3-carboximidoyl]aniline (CID 164565862) is 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[6-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)pyridine-3-carboximidoyl]aniline.
What is the SMILES notation for 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[6-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)pyridine-3-carboximidoyl]aniline?
The canonical SMILES for 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[6-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)pyridine-3-carboximidoyl]aniline is [H]/N=C(/c1ccc(N2CCN(C)C3(CC3)C2)nc1)c1cc(OCc2c(Cl)cncc2Cl)ccc1N.
What is the InChIKey of 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[6-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)pyridine-3-carboximidoyl]aniline?
The InChIKey is NJMDZEXGOFPGIO-OLFWJLLRSA-N. The full InChI is InChI=1S/C25H26Cl2N6O/c1-32-8-9-33(15-25(32)6-7-25)23-5-2-16(11-31-23)24(29)18-10-17(3-4-22(18)28)34-14-19-20(26)12-30-13-21(19)27/h2-5,10-13,29H,6-9,14-15,28H2,1H3/b29-24-.
What are the key properties of 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[6-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)pyridine-3-carboximidoyl]aniline?
4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[6-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)pyridine-3-carboximidoyl]aniline has a molecular weight of 497.43 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[6-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)pyridine-3-carboximidoyl]aniline is sourced from PubChem (CID 164565862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).