4-[2-aminoethyl-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butan-1-ol

C30H46N4O — CID 67248457

IUPAC4-[2-aminoethyl-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butan-1-ol
SMILESCC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCC(N(CCN)CCCCO)CC4)n3)ccc21
InChIInChI=1S/C30H46N4O/c1-29(2)14-15-30(3,4)26-22-23(10-11-25(26)29)27-8-7-9-28(32-27)34-18-12-24(13-19-34)33(20-16-31)17-5-6-21-35/h7-11,22,24,35H,5-6,12-21,31H2,1-4H3
InChIKeyJJBIVOFDXXCETN-UHFFFAOYSA-N
MW478.73 g/mol
LogP5.10
Rot. Bonds9

About 4-[2-aminoethyl-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butan-1-ol

4-[2-aminoethyl-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butan-1-ol (PubChem CID 67248457) has the molecular formula C30H46N4O and a molecular weight of 478.73 g/mol. Its IUPAC name is 4-[2-aminoethyl-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butan-1-ol.

Molecular Properties

Compound Name4-[2-aminoethyl-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butan-1-ol
PubChem CID67248457
Molecular FormulaC30H46N4O
Molecular Weight478.73 g/mol
Exact Mass478.37
IUPAC Name4-[2-aminoethyl-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butan-1-ol
SMILESCC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCC(N(CCN)CCCCO)CC4)n3)ccc21
InChIInChI=1S/C30H46N4O/c1-29(2)14-15-30(3,4)26-22-23(10-11-25(26)29)27-8-7-9-28(32-27)34-18-12-24(13-19-34)33(20-16-31)17-5-6-21-35/h7-11,22,24,35H,5-6,12-21,31H2,1-4H3
InChIKeyJJBIVOFDXXCETN-UHFFFAOYSA-N
XLogP5.10
TPSA65.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.73
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-aminoethyl-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butan-1-ol?
The IUPAC name of 4-[2-aminoethyl-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butan-1-ol (CID 67248457) is 4-[2-aminoethyl-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butan-1-ol.
What is the SMILES notation for 4-[2-aminoethyl-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butan-1-ol?
The canonical SMILES for 4-[2-aminoethyl-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butan-1-ol is CC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCC(N(CCN)CCCCO)CC4)n3)ccc21.
What is the InChIKey of 4-[2-aminoethyl-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butan-1-ol?
The InChIKey is JJBIVOFDXXCETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N4O/c1-29(2)14-15-30(3,4)26-22-23(10-11-25(26)29)27-8-7-9-28(32-27)34-18-12-24(13-19-34)33(20-16-31)17-5-6-21-35/h7-11,22,24,35H,5-6,12-21,31H2,1-4H3.
What are the key properties of 4-[2-aminoethyl-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butan-1-ol?
4-[2-aminoethyl-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butan-1-ol has a molecular weight of 478.73 g/mol, XLogP of 5.10, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-aminoethyl-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butan-1-ol is sourced from PubChem (CID 67248457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).