N-[2-methyl-5-(6-pentan-3-yloxy-3-pyridinyl)hexyl]-6-propan-2-ylpyridin-2-amine

C25H39N3O — CID 130223329

IUPACN-[2-methyl-5-(6-pentan-3-yloxy-3-pyridinyl)hexyl]-6-propan-2-ylpyridin-2-amine
SMILESCCC(CC)Oc1ccc(C(C)CCC(C)CNc2cccc(C(C)C)n2)cn1
InChIInChI=1S/C25H39N3O/c1-7-22(8-2)29-25-15-14-21(17-27-25)20(6)13-12-19(5)16-26-24-11-9-10-23(28-24)18(3)4/h9-11,14-15,17-20,22H,7-8,12-13,16H2,1-6H3,(H,26,28)
InChIKeyKLKOPVTXPFAEGM-UHFFFAOYSA-N
MW397.61 g/mol
LogP6.80
Rot. Bonds12

About N-[2-methyl-5-(6-pentan-3-yloxy-3-pyridinyl)hexyl]-6-propan-2-ylpyridin-2-amine

N-[2-methyl-5-(6-pentan-3-yloxy-3-pyridinyl)hexyl]-6-propan-2-ylpyridin-2-amine (PubChem CID 130223329) has the molecular formula C25H39N3O and a molecular weight of 397.61 g/mol. Its IUPAC name is N-[2-methyl-5-(6-pentan-3-yloxy-3-pyridinyl)hexyl]-6-propan-2-ylpyridin-2-amine.

Molecular Properties

Compound NameN-[2-methyl-5-(6-pentan-3-yloxy-3-pyridinyl)hexyl]-6-propan-2-ylpyridin-2-amine
PubChem CID130223329
Molecular FormulaC25H39N3O
Molecular Weight397.61 g/mol
Exact Mass397.31
IUPAC NameN-[2-methyl-5-(6-pentan-3-yloxy-3-pyridinyl)hexyl]-6-propan-2-ylpyridin-2-amine
SMILESCCC(CC)Oc1ccc(C(C)CCC(C)CNc2cccc(C(C)C)n2)cn1
InChIInChI=1S/C25H39N3O/c1-7-22(8-2)29-25-15-14-21(17-27-25)20(6)13-12-19(5)16-26-24-11-9-10-23(28-24)18(3)4/h9-11,14-15,17-20,22H,7-8,12-13,16H2,1-6H3,(H,26,28)
InChIKeyKLKOPVTXPFAEGM-UHFFFAOYSA-N
XLogP6.80
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.61
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-(6-pentan-3-yloxy-3-pyridinyl)hexyl]-6-propan-2-ylpyridin-2-amine?
The IUPAC name of N-[2-methyl-5-(6-pentan-3-yloxy-3-pyridinyl)hexyl]-6-propan-2-ylpyridin-2-amine (CID 130223329) is N-[2-methyl-5-(6-pentan-3-yloxy-3-pyridinyl)hexyl]-6-propan-2-ylpyridin-2-amine.
What is the SMILES notation for N-[2-methyl-5-(6-pentan-3-yloxy-3-pyridinyl)hexyl]-6-propan-2-ylpyridin-2-amine?
The canonical SMILES for N-[2-methyl-5-(6-pentan-3-yloxy-3-pyridinyl)hexyl]-6-propan-2-ylpyridin-2-amine is CCC(CC)Oc1ccc(C(C)CCC(C)CNc2cccc(C(C)C)n2)cn1.
What is the InChIKey of N-[2-methyl-5-(6-pentan-3-yloxy-3-pyridinyl)hexyl]-6-propan-2-ylpyridin-2-amine?
The InChIKey is KLKOPVTXPFAEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O/c1-7-22(8-2)29-25-15-14-21(17-27-25)20(6)13-12-19(5)16-26-24-11-9-10-23(28-24)18(3)4/h9-11,14-15,17-20,22H,7-8,12-13,16H2,1-6H3,(H,26,28).
What are the key properties of N-[2-methyl-5-(6-pentan-3-yloxy-3-pyridinyl)hexyl]-6-propan-2-ylpyridin-2-amine?
N-[2-methyl-5-(6-pentan-3-yloxy-3-pyridinyl)hexyl]-6-propan-2-ylpyridin-2-amine has a molecular weight of 397.61 g/mol, XLogP of 6.80, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-(6-pentan-3-yloxy-3-pyridinyl)hexyl]-6-propan-2-ylpyridin-2-amine is sourced from PubChem (CID 130223329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).