4-[4-(3-amino-4-methanimidoylphenoxy)-2-pyridinyl]-N-(3,3-diethylcyclobutyl)-2-ethyl-6-fluorobenzamide

C29H33FN4O2 — CID 174251746

IUPAC4-[4-(3-amino-4-methanimidoylphenoxy)-2-pyridinyl]-N-(3,3-diethylcyclobutyl)-2-ethyl-6-fluorobenzamide
SMILES[H]/N=C/c1ccc(Oc2ccnc(-c3cc(F)c(C(=O)NC4CC(CC)(CC)C4)c(CC)c3)c2)cc1N
InChIInChI=1S/C29H33FN4O2/c1-4-18-11-20(12-24(30)27(18)28(35)34-21-15-29(5-2,6-3)16-21)26-14-23(9-10-33-26)36-22-8-7-19(17-31)25(32)13-22/h7-14,17,21,31H,4-6,15-16,32H2,1-3H3,(H,34,35)/b31-17+
InChIKeyLYZKTCQOFLTYLQ-KBVAKVRCSA-N
MW488.61 g/mol
LogP6.52
Rot. Bonds9

About 4-[4-(3-amino-4-methanimidoylphenoxy)-2-pyridinyl]-N-(3,3-diethylcyclobutyl)-2-ethyl-6-fluorobenzamide

4-[4-(3-amino-4-methanimidoylphenoxy)-2-pyridinyl]-N-(3,3-diethylcyclobutyl)-2-ethyl-6-fluorobenzamide (PubChem CID 174251746) has the molecular formula C29H33FN4O2 and a molecular weight of 488.61 g/mol. Its IUPAC name is 4-[4-(3-amino-4-methanimidoylphenoxy)-2-pyridinyl]-N-(3,3-diethylcyclobutyl)-2-ethyl-6-fluorobenzamide.

Molecular Properties

Compound Name4-[4-(3-amino-4-methanimidoylphenoxy)-2-pyridinyl]-N-(3,3-diethylcyclobutyl)-2-ethyl-6-fluorobenzamide
PubChem CID174251746
Molecular FormulaC29H33FN4O2
Molecular Weight488.61 g/mol
Exact Mass488.26
IUPAC Name4-[4-(3-amino-4-methanimidoylphenoxy)-2-pyridinyl]-N-(3,3-diethylcyclobutyl)-2-ethyl-6-fluorobenzamide
SMILES[H]/N=C/c1ccc(Oc2ccnc(-c3cc(F)c(C(=O)NC4CC(CC)(CC)C4)c(CC)c3)c2)cc1N
InChIInChI=1S/C29H33FN4O2/c1-4-18-11-20(12-24(30)27(18)28(35)34-21-15-29(5-2,6-3)16-21)26-14-23(9-10-33-26)36-22-8-7-19(17-31)25(32)13-22/h7-14,17,21,31H,4-6,15-16,32H2,1-3H3,(H,34,35)/b31-17+
InChIKeyLYZKTCQOFLTYLQ-KBVAKVRCSA-N
XLogP6.52
TPSA101.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.61
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[4-(3-amino-4-methanimidoylphenoxy)-2-pyridinyl]-N-(3,3-diethylcyclobutyl)-2-ethyl-6-fluorobenzamide?
The IUPAC name of 4-[4-(3-amino-4-methanimidoylphenoxy)-2-pyridinyl]-N-(3,3-diethylcyclobutyl)-2-ethyl-6-fluorobenzamide (CID 174251746) is 4-[4-(3-amino-4-methanimidoylphenoxy)-2-pyridinyl]-N-(3,3-diethylcyclobutyl)-2-ethyl-6-fluorobenzamide.
What is the SMILES notation for 4-[4-(3-amino-4-methanimidoylphenoxy)-2-pyridinyl]-N-(3,3-diethylcyclobutyl)-2-ethyl-6-fluorobenzamide?
The canonical SMILES for 4-[4-(3-amino-4-methanimidoylphenoxy)-2-pyridinyl]-N-(3,3-diethylcyclobutyl)-2-ethyl-6-fluorobenzamide is [H]/N=C/c1ccc(Oc2ccnc(-c3cc(F)c(C(=O)NC4CC(CC)(CC)C4)c(CC)c3)c2)cc1N.
What is the InChIKey of 4-[4-(3-amino-4-methanimidoylphenoxy)-2-pyridinyl]-N-(3,3-diethylcyclobutyl)-2-ethyl-6-fluorobenzamide?
The InChIKey is LYZKTCQOFLTYLQ-KBVAKVRCSA-N. The full InChI is InChI=1S/C29H33FN4O2/c1-4-18-11-20(12-24(30)27(18)28(35)34-21-15-29(5-2,6-3)16-21)26-14-23(9-10-33-26)36-22-8-7-19(17-31)25(32)13-22/h7-14,17,21,31H,4-6,15-16,32H2,1-3H3,(H,34,35)/b31-17+.
What are the key properties of 4-[4-(3-amino-4-methanimidoylphenoxy)-2-pyridinyl]-N-(3,3-diethylcyclobutyl)-2-ethyl-6-fluorobenzamide?
4-[4-(3-amino-4-methanimidoylphenoxy)-2-pyridinyl]-N-(3,3-diethylcyclobutyl)-2-ethyl-6-fluorobenzamide has a molecular weight of 488.61 g/mol, XLogP of 6.52, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-amino-4-methanimidoylphenoxy)-2-pyridinyl]-N-(3,3-diethylcyclobutyl)-2-ethyl-6-fluorobenzamide is sourced from PubChem (CID 174251746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).