4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[2-(pyridine-4-carbonyl)hydrazinyl]ethyl]amino]benzenecarboximidamide

C26H30N6O4 — CID 59495469

IUPAC4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[2-(pyridine-4-carbonyl)hydrazinyl]ethyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)NNC(=O)c2ccncc2)c2ccc(OC(C)C)c(OCC)c2)cc1
InChIInChI=1S/C26H30N6O4/c1-4-35-22-15-19(7-10-21(22)36-16(2)3)23(30-20-8-5-17(6-9-20)24(27)28)26(34)32-31-25(33)18-11-13-29-14-12-18/h5-16,23,30H,4H2,1-3H3,(H3,27,28)(H,31,33)(H,32,34)
InChIKeyGRBBZKXRVPJKGA-UHFFFAOYSA-N
MW490.56 g/mol
LogP3.17
Rot. Bonds10

About 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[2-(pyridine-4-carbonyl)hydrazinyl]ethyl]amino]benzenecarboximidamide

4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[2-(pyridine-4-carbonyl)hydrazinyl]ethyl]amino]benzenecarboximidamide (PubChem CID 59495469) has the molecular formula C26H30N6O4 and a molecular weight of 490.56 g/mol. Its IUPAC name is 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[2-(pyridine-4-carbonyl)hydrazinyl]ethyl]amino]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[2-(pyridine-4-carbonyl)hydrazinyl]ethyl]amino]benzenecarboximidamide
PubChem CID59495469
Molecular FormulaC26H30N6O4
Molecular Weight490.56 g/mol
Exact Mass490.23
IUPAC Name4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[2-(pyridine-4-carbonyl)hydrazinyl]ethyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)NNC(=O)c2ccncc2)c2ccc(OC(C)C)c(OCC)c2)cc1
InChIInChI=1S/C26H30N6O4/c1-4-35-22-15-19(7-10-21(22)36-16(2)3)23(30-20-8-5-17(6-9-20)24(27)28)26(34)32-31-25(33)18-11-13-29-14-12-18/h5-16,23,30H,4H2,1-3H3,(H3,27,28)(H,31,33)(H,32,34)
InChIKeyGRBBZKXRVPJKGA-UHFFFAOYSA-N
XLogP3.17
TPSA151.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 53.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[2-(pyridine-4-carbonyl)hydrazinyl]ethyl]amino]benzenecarboximidamide?
The IUPAC name of 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[2-(pyridine-4-carbonyl)hydrazinyl]ethyl]amino]benzenecarboximidamide (CID 59495469) is 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[2-(pyridine-4-carbonyl)hydrazinyl]ethyl]amino]benzenecarboximidamide.
What is the SMILES notation for 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[2-(pyridine-4-carbonyl)hydrazinyl]ethyl]amino]benzenecarboximidamide?
The canonical SMILES for 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[2-(pyridine-4-carbonyl)hydrazinyl]ethyl]amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NC(C(=O)NNC(=O)c2ccncc2)c2ccc(OC(C)C)c(OCC)c2)cc1.
What is the InChIKey of 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[2-(pyridine-4-carbonyl)hydrazinyl]ethyl]amino]benzenecarboximidamide?
The InChIKey is GRBBZKXRVPJKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O4/c1-4-35-22-15-19(7-10-21(22)36-16(2)3)23(30-20-8-5-17(6-9-20)24(27)28)26(34)32-31-25(33)18-11-13-29-14-12-18/h5-16,23,30H,4H2,1-3H3,(H3,27,28)(H,31,33)(H,32,34).
What are the key properties of 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[2-(pyridine-4-carbonyl)hydrazinyl]ethyl]amino]benzenecarboximidamide?
4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[2-(pyridine-4-carbonyl)hydrazinyl]ethyl]amino]benzenecarboximidamide has a molecular weight of 490.56 g/mol, XLogP of 3.17, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[2-(pyridine-4-carbonyl)hydrazinyl]ethyl]amino]benzenecarboximidamide is sourced from PubChem (CID 59495469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).