2-N-(1,3-benzoxazol-4-yl)-5-N-(6-morpholin-4-yl-2-pyridinyl)hexane-2,5-diamine

C22H29N5O2 — CID 139383907

IUPAC2-N-(1,3-benzoxazol-4-yl)-5-N-(6-morpholin-4-yl-2-pyridinyl)hexane-2,5-diamine
SMILESCC(CCC(C)Nc1cccc2ocnc12)Nc1cccc(N2CCOCC2)n1
InChIInChI=1S/C22H29N5O2/c1-16(24-18-5-3-6-19-22(18)23-15-29-19)9-10-17(2)25-20-7-4-8-21(26-20)27-11-13-28-14-12-27/h3-8,15-17,24H,9-14H2,1-2H3,(H,25,26)
InChIKeyGQSJGGBKEGYFRE-UHFFFAOYSA-N
MW395.51 g/mol
LogP4.14
Rot. Bonds8

About 2-N-(1,3-benzoxazol-4-yl)-5-N-(6-morpholin-4-yl-2-pyridinyl)hexane-2,5-diamine

2-N-(1,3-benzoxazol-4-yl)-5-N-(6-morpholin-4-yl-2-pyridinyl)hexane-2,5-diamine (PubChem CID 139383907) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 2-N-(1,3-benzoxazol-4-yl)-5-N-(6-morpholin-4-yl-2-pyridinyl)hexane-2,5-diamine.

Molecular Properties

Compound Name2-N-(1,3-benzoxazol-4-yl)-5-N-(6-morpholin-4-yl-2-pyridinyl)hexane-2,5-diamine
PubChem CID139383907
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name2-N-(1,3-benzoxazol-4-yl)-5-N-(6-morpholin-4-yl-2-pyridinyl)hexane-2,5-diamine
SMILESCC(CCC(C)Nc1cccc2ocnc12)Nc1cccc(N2CCOCC2)n1
InChIInChI=1S/C22H29N5O2/c1-16(24-18-5-3-6-19-22(18)23-15-29-19)9-10-17(2)25-20-7-4-8-21(26-20)27-11-13-28-14-12-27/h3-8,15-17,24H,9-14H2,1-2H3,(H,25,26)
InChIKeyGQSJGGBKEGYFRE-UHFFFAOYSA-N
XLogP4.14
TPSA75.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-(1,3-benzoxazol-4-yl)-5-N-(6-morpholin-4-yl-2-pyridinyl)hexane-2,5-diamine?
The IUPAC name of 2-N-(1,3-benzoxazol-4-yl)-5-N-(6-morpholin-4-yl-2-pyridinyl)hexane-2,5-diamine (CID 139383907) is 2-N-(1,3-benzoxazol-4-yl)-5-N-(6-morpholin-4-yl-2-pyridinyl)hexane-2,5-diamine.
What is the SMILES notation for 2-N-(1,3-benzoxazol-4-yl)-5-N-(6-morpholin-4-yl-2-pyridinyl)hexane-2,5-diamine?
The canonical SMILES for 2-N-(1,3-benzoxazol-4-yl)-5-N-(6-morpholin-4-yl-2-pyridinyl)hexane-2,5-diamine is CC(CCC(C)Nc1cccc2ocnc12)Nc1cccc(N2CCOCC2)n1.
What is the InChIKey of 2-N-(1,3-benzoxazol-4-yl)-5-N-(6-morpholin-4-yl-2-pyridinyl)hexane-2,5-diamine?
The InChIKey is GQSJGGBKEGYFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-16(24-18-5-3-6-19-22(18)23-15-29-19)9-10-17(2)25-20-7-4-8-21(26-20)27-11-13-28-14-12-27/h3-8,15-17,24H,9-14H2,1-2H3,(H,25,26).
What are the key properties of 2-N-(1,3-benzoxazol-4-yl)-5-N-(6-morpholin-4-yl-2-pyridinyl)hexane-2,5-diamine?
2-N-(1,3-benzoxazol-4-yl)-5-N-(6-morpholin-4-yl-2-pyridinyl)hexane-2,5-diamine has a molecular weight of 395.51 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,3-benzoxazol-4-yl)-5-N-(6-morpholin-4-yl-2-pyridinyl)hexane-2,5-diamine is sourced from PubChem (CID 139383907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).