[2-(hexylamino)-3-pyridinyl]-(3-propan-2-yloxyphenyl)methanone

C21H28N2O2 — CID 139998195

IUPAC[2-(hexylamino)-3-pyridinyl]-(3-propan-2-yloxyphenyl)methanone
SMILESCCCCCCNc1ncccc1C(=O)c1cccc(OC(C)C)c1
InChIInChI=1S/C21H28N2O2/c1-4-5-6-7-13-22-21-19(12-9-14-23-21)20(24)17-10-8-11-18(15-17)25-16(2)3/h8-12,14-16H,4-7,13H2,1-3H3,(H,22,23)
InChIKeySWTOZOPPFLCYOU-UHFFFAOYSA-N
MW340.47 g/mol
LogP5.09
Rot. Bonds10

About [2-(hexylamino)-3-pyridinyl]-(3-propan-2-yloxyphenyl)methanone

[2-(hexylamino)-3-pyridinyl]-(3-propan-2-yloxyphenyl)methanone (PubChem CID 139998195) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is [2-(hexylamino)-3-pyridinyl]-(3-propan-2-yloxyphenyl)methanone.

Molecular Properties

Compound Name[2-(hexylamino)-3-pyridinyl]-(3-propan-2-yloxyphenyl)methanone
PubChem CID139998195
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name[2-(hexylamino)-3-pyridinyl]-(3-propan-2-yloxyphenyl)methanone
SMILESCCCCCCNc1ncccc1C(=O)c1cccc(OC(C)C)c1
InChIInChI=1S/C21H28N2O2/c1-4-5-6-7-13-22-21-19(12-9-14-23-21)20(24)17-10-8-11-18(15-17)25-16(2)3/h8-12,14-16H,4-7,13H2,1-3H3,(H,22,23)
InChIKeySWTOZOPPFLCYOU-UHFFFAOYSA-N
XLogP5.09
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.47
LogP ≤ 55.09
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

(3-ethoxyphenyl)-[2-(octylamino)-3-pyridinyl]methanone
CID 139998068
[2-(decylamino)-3-pyridinyl]-(3-ethoxyphenyl)methanone
CID 139998041
[2-(decylamino)-3-pyridinyl]-(3-propoxyphenyl)methanone
CID 139998122
[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-(ethylamino)-3-pyridinyl]-[3-(2-methylpropoxy)phenyl]methanone
CID 139998143
2-(hexylamino)pyridine-3-carboxylic acid
CID 14222051
(3-butan-2-yloxyphenyl)-[2-(propan-2-ylamino)-3-pyridinyl]methanone
CID 139998176
[2-(ethylamino)-3-pyridinyl]-[3-[(2-methylpropan-2-yl)oxy]phenyl]methanone
CID 139998155
2-(butylamino)pyridine-3-carboxamide
CID 29031037

Frequently Asked Questions

What is the IUPAC name of [2-(hexylamino)-3-pyridinyl]-(3-propan-2-yloxyphenyl)methanone?
The IUPAC name of [2-(hexylamino)-3-pyridinyl]-(3-propan-2-yloxyphenyl)methanone (CID 139998195) is [2-(hexylamino)-3-pyridinyl]-(3-propan-2-yloxyphenyl)methanone.
What is the SMILES notation for [2-(hexylamino)-3-pyridinyl]-(3-propan-2-yloxyphenyl)methanone?
The canonical SMILES for [2-(hexylamino)-3-pyridinyl]-(3-propan-2-yloxyphenyl)methanone is CCCCCCNc1ncccc1C(=O)c1cccc(OC(C)C)c1.
What is the InChIKey of [2-(hexylamino)-3-pyridinyl]-(3-propan-2-yloxyphenyl)methanone?
The InChIKey is SWTOZOPPFLCYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-4-5-6-7-13-22-21-19(12-9-14-23-21)20(24)17-10-8-11-18(15-17)25-16(2)3/h8-12,14-16H,4-7,13H2,1-3H3,(H,22,23).
What are the key properties of [2-(hexylamino)-3-pyridinyl]-(3-propan-2-yloxyphenyl)methanone?
[2-(hexylamino)-3-pyridinyl]-(3-propan-2-yloxyphenyl)methanone has a molecular weight of 340.47 g/mol, XLogP of 5.09, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hexylamino)-3-pyridinyl]-(3-propan-2-yloxyphenyl)methanone is sourced from PubChem (CID 139998195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).