N-[4-amino-6-(2,6-dimethylpiperidin-1-yl)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;dihydrochloride

C28H51Cl2N3O4 — CID 68624613

IUPACN-[4-amino-6-(2,6-dimethylpiperidin-1-yl)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;dihydrochloride
SMILESCOCCCCOc1ccccc1C(=O)NCC(CC(N)C(O)CN1C(C)CCCC1C)C(C)C.Cl.Cl
InChIInChI=1S/C28H49N3O4.2ClH/c1-20(2)23(17-25(29)26(32)19-31-21(3)11-10-12-22(31)4)18-30-28(33)24-13-6-7-14-27(24)35-16-9-8-15-34-5;;/h6-7,13-14,20-23,25-26,32H,8-12,15-19,29H2,1-5H3,(H,30,33);2*1H
InChIKeyKJMDZYSZXJAPRW-UHFFFAOYSA-N
MW564.64 g/mol
LogP4.68
Rot. Bonds15

About N-[4-amino-6-(2,6-dimethylpiperidin-1-yl)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;dihydrochloride

N-[4-amino-6-(2,6-dimethylpiperidin-1-yl)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;dihydrochloride (PubChem CID 68624613) has the molecular formula C28H51Cl2N3O4 and a molecular weight of 564.64 g/mol. Its IUPAC name is N-[4-amino-6-(2,6-dimethylpiperidin-1-yl)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;dihydrochloride.

Molecular Properties

Compound NameN-[4-amino-6-(2,6-dimethylpiperidin-1-yl)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;dihydrochloride
PubChem CID68624613
Molecular FormulaC28H51Cl2N3O4
Molecular Weight564.64 g/mol
Exact Mass563.33
IUPAC NameN-[4-amino-6-(2,6-dimethylpiperidin-1-yl)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;dihydrochloride
SMILESCOCCCCOc1ccccc1C(=O)NCC(CC(N)C(O)CN1C(C)CCCC1C)C(C)C.Cl.Cl
InChIInChI=1S/C28H49N3O4.2ClH/c1-20(2)23(17-25(29)26(32)19-31-21(3)11-10-12-22(31)4)18-30-28(33)24-13-6-7-14-27(24)35-16-9-8-15-34-5;;/h6-7,13-14,20-23,25-26,32H,8-12,15-19,29H2,1-5H3,(H,30,33);2*1H
InChIKeyKJMDZYSZXJAPRW-UHFFFAOYSA-N
XLogP4.68
TPSA97.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.64
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-amino-6-[cyclopropyl(methyl)amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;dihydrochloride
CID 68621729
N-[(2S,4S,5S)-4-amino-6-benzamido-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide
CID 68622656
N-[(2S,4S,5S)-4-amino-6-(dimethylcarbamoylamino)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;hydrochloride
CID 68623087
N-[4-amino-6-(dimethylcarbamoylamino)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide
CID 68623706
N-[(2S,4S,5S)-4-amino-6-(butan-2-ylamino)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide
CID 68622900
N-[4-amino-5-hydroxy-2-propan-2-yl-6-(propan-2-ylsulfonylamino)hexyl]-2-(3-methoxypropoxy)benzamide
CID 68623318
N-[(2S,4S,5S,7S)-7-[2-(1-acetylpiperidin-4-yl)ethylcarbamoyl]-4-amino-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide
CID 52941681
N-[(2S,4S,5S)-6-[[2-[(1R,3S)-3-acetamidocyclohexyl]-2-methylpropanoyl]amino]-4-amino-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide
CID 68624325
N-[(2S,4S,5S)-4-amino-6-[[(2S)-hexan-2-yl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;dihydrochloride
CID 68622634
N-[(2R,4S,5S,7R)-4-amino-5-hydroxy-8-methyl-7-[(5-oxopyrrolidin-2-yl)methylcarbamoyl]-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide;hydrochloride
CID 22874056
N-[(2S,4S,5S)-4-amino-5-hydroxy-2-propan-2-yl-6-[[1-(trifluoromethyl)cyclobutanecarbonyl]amino]hexyl]-2-(4-methoxybutoxy)benzamide
CID 68623876
N-[(2S,4S,5S)-4-amino-6-[(2,2-difluoro-2-phenylacetyl)amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;hydrochloride
CID 68623780

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-6-(2,6-dimethylpiperidin-1-yl)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;dihydrochloride?
The IUPAC name of N-[4-amino-6-(2,6-dimethylpiperidin-1-yl)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;dihydrochloride (CID 68624613) is N-[4-amino-6-(2,6-dimethylpiperidin-1-yl)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;dihydrochloride.
What is the SMILES notation for N-[4-amino-6-(2,6-dimethylpiperidin-1-yl)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;dihydrochloride?
The canonical SMILES for N-[4-amino-6-(2,6-dimethylpiperidin-1-yl)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;dihydrochloride is COCCCCOc1ccccc1C(=O)NCC(CC(N)C(O)CN1C(C)CCCC1C)C(C)C.Cl.Cl.
What is the InChIKey of N-[4-amino-6-(2,6-dimethylpiperidin-1-yl)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;dihydrochloride?
The InChIKey is KJMDZYSZXJAPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49N3O4.2ClH/c1-20(2)23(17-25(29)26(32)19-31-21(3)11-10-12-22(31)4)18-30-28(33)24-13-6-7-14-27(24)35-16-9-8-15-34-5;;/h6-7,13-14,20-23,25-26,32H,8-12,15-19,29H2,1-5H3,(H,30,33);2*1H.
What are the key properties of N-[4-amino-6-(2,6-dimethylpiperidin-1-yl)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;dihydrochloride?
N-[4-amino-6-(2,6-dimethylpiperidin-1-yl)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;dihydrochloride has a molecular weight of 564.64 g/mol, XLogP of 4.68, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-6-(2,6-dimethylpiperidin-1-yl)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;dihydrochloride is sourced from PubChem (CID 68624613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).