1-[(5-amino-2-methoxyphenyl)methyl]-3-benzhydrylpiperidin-4-one;dihydrochloride

C26H30Cl2N2O2 — CID 23025460

IUPAC1-[(5-amino-2-methoxyphenyl)methyl]-3-benzhydrylpiperidin-4-one;dihydrochloride
SMILESCOc1ccc(N)cc1CN1CCC(=O)C(C(c2ccccc2)c2ccccc2)C1.Cl.Cl
InChIInChI=1S/C26H28N2O2.2ClH/c1-30-25-13-12-22(27)16-21(25)17-28-15-14-24(29)23(18-28)26(19-8-4-2-5-9-19)20-10-6-3-7-11-20;;/h2-13,16,23,26H,14-15,17-18,27H2,1H3;2*1H
InChIKeyQHIYRJNKNLJHFI-UHFFFAOYSA-N
MW473.44 g/mol
LogP5.34
Rot. Bonds6

About 1-[(5-amino-2-methoxyphenyl)methyl]-3-benzhydrylpiperidin-4-one;dihydrochloride

1-[(5-amino-2-methoxyphenyl)methyl]-3-benzhydrylpiperidin-4-one;dihydrochloride (PubChem CID 23025460) has the molecular formula C26H30Cl2N2O2 and a molecular weight of 473.44 g/mol. Its IUPAC name is 1-[(5-amino-2-methoxyphenyl)methyl]-3-benzhydrylpiperidin-4-one;dihydrochloride.

Molecular Properties

Compound Name1-[(5-amino-2-methoxyphenyl)methyl]-3-benzhydrylpiperidin-4-one;dihydrochloride
PubChem CID23025460
Molecular FormulaC26H30Cl2N2O2
Molecular Weight473.44 g/mol
Exact Mass472.17
IUPAC Name1-[(5-amino-2-methoxyphenyl)methyl]-3-benzhydrylpiperidin-4-one;dihydrochloride
SMILESCOc1ccc(N)cc1CN1CCC(=O)C(C(c2ccccc2)c2ccccc2)C1.Cl.Cl
InChIInChI=1S/C26H28N2O2.2ClH/c1-30-25-13-12-22(27)16-21(25)17-28-15-14-24(29)23(18-28)26(19-8-4-2-5-9-19)20-10-6-3-7-11-20;;/h2-13,16,23,26H,14-15,17-18,27H2,1H3;2*1H
InChIKeyQHIYRJNKNLJHFI-UHFFFAOYSA-N
XLogP5.34
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.44
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(5-amino-2-methoxyphenyl)methyl]-3-benzhydrylpiperidin-4-one
CID 23025461
3-[bis(4-fluorophenyl)methyl]-1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-one;hydrochloride
CID 56668400
(3R)-3-benzhydryl-1-benzylpiperidin-4-one
CID 86328824
4-methoxy-3-[(3-methylpiperidin-1-yl)methyl]aniline
CID 43134589
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-4-methoxyaniline
CID 79940675
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4-methoxyaniline
CID 43620120
1-[1-[(5-amino-2-methoxyphenyl)methyl]piperidin-4-yl]ethanol
CID 106835457
2-benzhydryl-1-methyl-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine
CID 22674612
3-[(3-ethylpiperidin-1-yl)methyl]-4-methoxyaniline
CID 43584169
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-methoxyaniline
CID 43581167
3-benzhydryl-1-[(2-methoxyphenyl)methyl]piperidin-4-amine
CID 69056339
1-[(5-amino-2-methoxyphenyl)methyl]azepane-2,7-dione
CID 43447450

Frequently Asked Questions

What is the IUPAC name of 1-[(5-amino-2-methoxyphenyl)methyl]-3-benzhydrylpiperidin-4-one;dihydrochloride?
The IUPAC name of 1-[(5-amino-2-methoxyphenyl)methyl]-3-benzhydrylpiperidin-4-one;dihydrochloride (CID 23025460) is 1-[(5-amino-2-methoxyphenyl)methyl]-3-benzhydrylpiperidin-4-one;dihydrochloride.
What is the SMILES notation for 1-[(5-amino-2-methoxyphenyl)methyl]-3-benzhydrylpiperidin-4-one;dihydrochloride?
The canonical SMILES for 1-[(5-amino-2-methoxyphenyl)methyl]-3-benzhydrylpiperidin-4-one;dihydrochloride is COc1ccc(N)cc1CN1CCC(=O)C(C(c2ccccc2)c2ccccc2)C1.Cl.Cl.
What is the InChIKey of 1-[(5-amino-2-methoxyphenyl)methyl]-3-benzhydrylpiperidin-4-one;dihydrochloride?
The InChIKey is QHIYRJNKNLJHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O2.2ClH/c1-30-25-13-12-22(27)16-21(25)17-28-15-14-24(29)23(18-28)26(19-8-4-2-5-9-19)20-10-6-3-7-11-20;;/h2-13,16,23,26H,14-15,17-18,27H2,1H3;2*1H.
What are the key properties of 1-[(5-amino-2-methoxyphenyl)methyl]-3-benzhydrylpiperidin-4-one;dihydrochloride?
1-[(5-amino-2-methoxyphenyl)methyl]-3-benzhydrylpiperidin-4-one;dihydrochloride has a molecular weight of 473.44 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-amino-2-methoxyphenyl)methyl]-3-benzhydrylpiperidin-4-one;dihydrochloride is sourced from PubChem (CID 23025460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).