N-[2-(cyclohexylmethylamino)-6-(3-methylphenyl)-3-pyridinyl]-2-methoxy-N'-(oxan-4-ylmethyl)ethanimidamide

C28H40N4O2 — CID 70317287

IUPACN-[2-(cyclohexylmethylamino)-6-(3-methylphenyl)-3-pyridinyl]-2-methoxy-N'-(oxan-4-ylmethyl)ethanimidamide
SMILESCOC/C(=N\CC1CCOCC1)Nc1ccc(-c2cccc(C)c2)nc1NCC1CCCCC1
InChIInChI=1S/C28H40N4O2/c1-21-7-6-10-24(17-21)25-11-12-26(28(32-25)30-19-22-8-4-3-5-9-22)31-27(20-33-2)29-18-23-13-15-34-16-14-23/h6-7,10-12,17,22-23H,3-5,8-9,13-16,18-20H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyBRVFMDYDDHOTDJ-UHFFFAOYSA-N
MW464.65 g/mol
LogP5.93
Rot. Bonds9

About N-[2-(cyclohexylmethylamino)-6-(3-methylphenyl)-3-pyridinyl]-2-methoxy-N'-(oxan-4-ylmethyl)ethanimidamide

N-[2-(cyclohexylmethylamino)-6-(3-methylphenyl)-3-pyridinyl]-2-methoxy-N'-(oxan-4-ylmethyl)ethanimidamide (PubChem CID 70317287) has the molecular formula C28H40N4O2 and a molecular weight of 464.65 g/mol. Its IUPAC name is N-[2-(cyclohexylmethylamino)-6-(3-methylphenyl)-3-pyridinyl]-2-methoxy-N'-(oxan-4-ylmethyl)ethanimidamide.

Molecular Properties

Compound NameN-[2-(cyclohexylmethylamino)-6-(3-methylphenyl)-3-pyridinyl]-2-methoxy-N'-(oxan-4-ylmethyl)ethanimidamide
PubChem CID70317287
Molecular FormulaC28H40N4O2
Molecular Weight464.65 g/mol
Exact Mass464.32
IUPAC NameN-[2-(cyclohexylmethylamino)-6-(3-methylphenyl)-3-pyridinyl]-2-methoxy-N'-(oxan-4-ylmethyl)ethanimidamide
SMILESCOC/C(=N\CC1CCOCC1)Nc1ccc(-c2cccc(C)c2)nc1NCC1CCCCC1
InChIInChI=1S/C28H40N4O2/c1-21-7-6-10-24(17-21)25-11-12-26(28(32-25)30-19-22-8-4-3-5-9-22)31-27(20-33-2)29-18-23-13-15-34-16-14-23/h6-7,10-12,17,22-23H,3-5,8-9,13-16,18-20H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyBRVFMDYDDHOTDJ-UHFFFAOYSA-N
XLogP5.93
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.65
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexylmethylamino)-6-(3-methylphenyl)-3-pyridinyl]-2-methoxy-N'-(oxan-4-ylmethyl)ethanimidamide?
The IUPAC name of N-[2-(cyclohexylmethylamino)-6-(3-methylphenyl)-3-pyridinyl]-2-methoxy-N'-(oxan-4-ylmethyl)ethanimidamide (CID 70317287) is N-[2-(cyclohexylmethylamino)-6-(3-methylphenyl)-3-pyridinyl]-2-methoxy-N'-(oxan-4-ylmethyl)ethanimidamide.
What is the SMILES notation for N-[2-(cyclohexylmethylamino)-6-(3-methylphenyl)-3-pyridinyl]-2-methoxy-N'-(oxan-4-ylmethyl)ethanimidamide?
The canonical SMILES for N-[2-(cyclohexylmethylamino)-6-(3-methylphenyl)-3-pyridinyl]-2-methoxy-N'-(oxan-4-ylmethyl)ethanimidamide is COC/C(=N\CC1CCOCC1)Nc1ccc(-c2cccc(C)c2)nc1NCC1CCCCC1.
What is the InChIKey of N-[2-(cyclohexylmethylamino)-6-(3-methylphenyl)-3-pyridinyl]-2-methoxy-N'-(oxan-4-ylmethyl)ethanimidamide?
The InChIKey is BRVFMDYDDHOTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O2/c1-21-7-6-10-24(17-21)25-11-12-26(28(32-25)30-19-22-8-4-3-5-9-22)31-27(20-33-2)29-18-23-13-15-34-16-14-23/h6-7,10-12,17,22-23H,3-5,8-9,13-16,18-20H2,1-2H3,(H,29,31)(H,30,32).
What are the key properties of N-[2-(cyclohexylmethylamino)-6-(3-methylphenyl)-3-pyridinyl]-2-methoxy-N'-(oxan-4-ylmethyl)ethanimidamide?
N-[2-(cyclohexylmethylamino)-6-(3-methylphenyl)-3-pyridinyl]-2-methoxy-N'-(oxan-4-ylmethyl)ethanimidamide has a molecular weight of 464.65 g/mol, XLogP of 5.93, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexylmethylamino)-6-(3-methylphenyl)-3-pyridinyl]-2-methoxy-N'-(oxan-4-ylmethyl)ethanimidamide is sourced from PubChem (CID 70317287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).