2-(4-amino-3,5-dibromophenyl)-N-[[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]propanamide

C22H28Br2N4O — CID 145493009

IUPAC2-(4-amino-3,5-dibromophenyl)-N-[[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]propanamide
SMILESCc1ccc(CNC(=O)C(C)c2cc(Br)c(N)c(Br)c2)c(N2CCC(C)CC2)n1
InChIInChI=1S/C22H28Br2N4O/c1-13-6-8-28(9-7-13)21-16(5-4-14(2)27-21)12-26-22(29)15(3)17-10-18(23)20(25)19(24)11-17/h4-5,10-11,13,15H,6-9,12,25H2,1-3H3,(H,26,29)
InChIKeyGTIDJKNSYYNWQA-UHFFFAOYSA-N
MW524.30 g/mol
LogP5.15
Rot. Bonds5

About 2-(4-amino-3,5-dibromophenyl)-N-[[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]propanamide

2-(4-amino-3,5-dibromophenyl)-N-[[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]propanamide (PubChem CID 145493009) has the molecular formula C22H28Br2N4O and a molecular weight of 524.30 g/mol. Its IUPAC name is 2-(4-amino-3,5-dibromophenyl)-N-[[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]propanamide.

Molecular Properties

Compound Name2-(4-amino-3,5-dibromophenyl)-N-[[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]propanamide
PubChem CID145493009
Molecular FormulaC22H28Br2N4O
Molecular Weight524.30 g/mol
Exact Mass522.06
IUPAC Name2-(4-amino-3,5-dibromophenyl)-N-[[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]propanamide
SMILESCc1ccc(CNC(=O)C(C)c2cc(Br)c(N)c(Br)c2)c(N2CCC(C)CC2)n1
InChIInChI=1S/C22H28Br2N4O/c1-13-6-8-28(9-7-13)21-16(5-4-14(2)27-21)12-26-22(29)15(3)17-10-18(23)20(25)19(24)11-17/h4-5,10-11,13,15H,6-9,12,25H2,1-3H3,(H,26,29)
InChIKeyGTIDJKNSYYNWQA-UHFFFAOYSA-N
XLogP5.15
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.30
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3,5-dibromophenyl)-N-[[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]propanamide?
The IUPAC name of 2-(4-amino-3,5-dibromophenyl)-N-[[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]propanamide (CID 145493009) is 2-(4-amino-3,5-dibromophenyl)-N-[[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]propanamide.
What is the SMILES notation for 2-(4-amino-3,5-dibromophenyl)-N-[[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]propanamide?
The canonical SMILES for 2-(4-amino-3,5-dibromophenyl)-N-[[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]propanamide is Cc1ccc(CNC(=O)C(C)c2cc(Br)c(N)c(Br)c2)c(N2CCC(C)CC2)n1.
What is the InChIKey of 2-(4-amino-3,5-dibromophenyl)-N-[[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]propanamide?
The InChIKey is GTIDJKNSYYNWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28Br2N4O/c1-13-6-8-28(9-7-13)21-16(5-4-14(2)27-21)12-26-22(29)15(3)17-10-18(23)20(25)19(24)11-17/h4-5,10-11,13,15H,6-9,12,25H2,1-3H3,(H,26,29).
What are the key properties of 2-(4-amino-3,5-dibromophenyl)-N-[[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]propanamide?
2-(4-amino-3,5-dibromophenyl)-N-[[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]propanamide has a molecular weight of 524.30 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3,5-dibromophenyl)-N-[[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]propanamide is sourced from PubChem (CID 145493009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).