N-(3-acetylphenyl)-2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetamide;dihydrochloride

C28H35Cl2N3O2 — CID 90664436

IUPACN-(3-acetylphenyl)-2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetamide;dihydrochloride
SMILESCC(=O)c1cccc(NC(=O)Cc2c(C)nc(CC(C)C)c(CN)c2-c2ccc(C)cc2)c1.Cl.Cl
InChIInChI=1S/C28H33N3O2.2ClH/c1-17(2)13-26-25(16-29)28(21-11-9-18(3)10-12-21)24(19(4)30-26)15-27(33)31-23-8-6-7-22(14-23)20(5)32;;/h6-12,14,17H,13,15-16,29H2,1-5H3,(H,31,33);2*1H
InChIKeyDNDCKVYKCPALIQ-UHFFFAOYSA-N
MW516.51 g/mol
LogP6.25
Rot. Bonds8

About N-(3-acetylphenyl)-2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetamide;dihydrochloride

N-(3-acetylphenyl)-2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetamide;dihydrochloride (PubChem CID 90664436) has the molecular formula C28H35Cl2N3O2 and a molecular weight of 516.51 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetamide;dihydrochloride.

Molecular Properties

Compound NameN-(3-acetylphenyl)-2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetamide;dihydrochloride
PubChem CID90664436
Molecular FormulaC28H35Cl2N3O2
Molecular Weight516.51 g/mol
Exact Mass515.21
IUPAC NameN-(3-acetylphenyl)-2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetamide;dihydrochloride
SMILESCC(=O)c1cccc(NC(=O)Cc2c(C)nc(CC(C)C)c(CN)c2-c2ccc(C)cc2)c1.Cl.Cl
InChIInChI=1S/C28H33N3O2.2ClH/c1-17(2)13-26-25(16-29)28(21-11-9-18(3)10-12-21)24(19(4)30-26)15-27(33)31-23-8-6-7-22(14-23)20(5)32;;/h6-12,14,17H,13,15-16,29H2,1-5H3,(H,31,33);2*1H
InChIKeyDNDCKVYKCPALIQ-UHFFFAOYSA-N
XLogP6.25
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.51
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetamide;dihydrochloride?
The IUPAC name of N-(3-acetylphenyl)-2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetamide;dihydrochloride (CID 90664436) is N-(3-acetylphenyl)-2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetamide;dihydrochloride.
What is the SMILES notation for N-(3-acetylphenyl)-2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetamide;dihydrochloride?
The canonical SMILES for N-(3-acetylphenyl)-2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetamide;dihydrochloride is CC(=O)c1cccc(NC(=O)Cc2c(C)nc(CC(C)C)c(CN)c2-c2ccc(C)cc2)c1.Cl.Cl.
What is the InChIKey of N-(3-acetylphenyl)-2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetamide;dihydrochloride?
The InChIKey is DNDCKVYKCPALIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O2.2ClH/c1-17(2)13-26-25(16-29)28(21-11-9-18(3)10-12-21)24(19(4)30-26)15-27(33)31-23-8-6-7-22(14-23)20(5)32;;/h6-12,14,17H,13,15-16,29H2,1-5H3,(H,31,33);2*1H.
What are the key properties of N-(3-acetylphenyl)-2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetamide;dihydrochloride?
N-(3-acetylphenyl)-2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetamide;dihydrochloride has a molecular weight of 516.51 g/mol, XLogP of 6.25, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetamide;dihydrochloride is sourced from PubChem (CID 90664436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).