(3-ethoxyphenyl)-[2-(octylamino)-3-pyridinyl]methanone

C22H30N2O2 — CID 139998068

IUPAC(3-ethoxyphenyl)-[2-(octylamino)-3-pyridinyl]methanone
SMILESCCCCCCCCNc1ncccc1C(=O)c1cccc(OCC)c1
InChIInChI=1S/C22H30N2O2/c1-3-5-6-7-8-9-15-23-22-20(14-11-16-24-22)21(25)18-12-10-13-19(17-18)26-4-2/h10-14,16-17H,3-9,15H2,1-2H3,(H,23,24)
InChIKeyPTGHSNLFBXDUQU-UHFFFAOYSA-N
MW354.49 g/mol
LogP5.48
Rot. Bonds12

About (3-ethoxyphenyl)-[2-(octylamino)-3-pyridinyl]methanone

(3-ethoxyphenyl)-[2-(octylamino)-3-pyridinyl]methanone (PubChem CID 139998068) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is (3-ethoxyphenyl)-[2-(octylamino)-3-pyridinyl]methanone.

Molecular Properties

Compound Name(3-ethoxyphenyl)-[2-(octylamino)-3-pyridinyl]methanone
PubChem CID139998068
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Name(3-ethoxyphenyl)-[2-(octylamino)-3-pyridinyl]methanone
SMILESCCCCCCCCNc1ncccc1C(=O)c1cccc(OCC)c1
InChIInChI=1S/C22H30N2O2/c1-3-5-6-7-8-9-15-23-22-20(14-11-16-24-22)21(25)18-12-10-13-19(17-18)26-4-2/h10-14,16-17H,3-9,15H2,1-2H3,(H,23,24)
InChIKeyPTGHSNLFBXDUQU-UHFFFAOYSA-N
XLogP5.48
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.49
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(decylamino)-3-pyridinyl]-(3-ethoxyphenyl)methanone
CID 139998041
[2-(decylamino)-3-pyridinyl]-(3-propoxyphenyl)methanone
CID 139998122
[2-(hexylamino)-3-pyridinyl]-(3-propan-2-yloxyphenyl)methanone
CID 139998195
[2-(decylamino)-3-pyridinyl]-[3-[(2-methylpropan-2-yl)oxy]phenyl]methanone
CID 139998170
[2-(decylamino)-3-pyridinyl]-(3-methylphenyl)methanone
CID 139998224
(3-ethylphenyl)-[2-(hexylamino)-3-pyridinyl]methanone
CID 139998090
[2-(butylamino)-3-pyridinyl]-(3-methylphenyl)methanone
CID 139998213
2-(hexylamino)pyridine-3-carboxylic acid
CID 14222051
[2-(ethylamino)-3-pyridinyl]-[3-(2-methylpropoxy)phenyl]methanone
CID 139998143
[2-(ethylamino)-3-pyridinyl]-[3-[(2-methylpropan-2-yl)oxy]phenyl]methanone
CID 139998155
2-(butylamino)pyridine-3-carboxamide
CID 29031037
[3-[(3-methoxyphenyl)methoxy]phenyl]-[2-(methylamino)-3-pyridinyl]methanone
CID 139998031

Frequently Asked Questions

What is the IUPAC name of (3-ethoxyphenyl)-[2-(octylamino)-3-pyridinyl]methanone?
The IUPAC name of (3-ethoxyphenyl)-[2-(octylamino)-3-pyridinyl]methanone (CID 139998068) is (3-ethoxyphenyl)-[2-(octylamino)-3-pyridinyl]methanone.
What is the SMILES notation for (3-ethoxyphenyl)-[2-(octylamino)-3-pyridinyl]methanone?
The canonical SMILES for (3-ethoxyphenyl)-[2-(octylamino)-3-pyridinyl]methanone is CCCCCCCCNc1ncccc1C(=O)c1cccc(OCC)c1.
What is the InChIKey of (3-ethoxyphenyl)-[2-(octylamino)-3-pyridinyl]methanone?
The InChIKey is PTGHSNLFBXDUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2/c1-3-5-6-7-8-9-15-23-22-20(14-11-16-24-22)21(25)18-12-10-13-19(17-18)26-4-2/h10-14,16-17H,3-9,15H2,1-2H3,(H,23,24).
What are the key properties of (3-ethoxyphenyl)-[2-(octylamino)-3-pyridinyl]methanone?
(3-ethoxyphenyl)-[2-(octylamino)-3-pyridinyl]methanone has a molecular weight of 354.49 g/mol, XLogP of 5.48, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxyphenyl)-[2-(octylamino)-3-pyridinyl]methanone is sourced from PubChem (CID 139998068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).