3-bromo-N,N-dimethyl-4-(4-methylphenyl)-4-oxobutanamide;bis(2,3-dihydroxybutanedioic acid);bis(N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide);N,N-dimethyl-4-(4-methylphenyl)-4-oxobutanamide;5-methylpyridin-2-amine

C78H95BrN10O18 — CID 159352450

IUPAC3-bromo-N,N-dimethyl-4-(4-methylphenyl)-4-oxobutanamide;bis(2,3-dihydroxybutanedioic acid);bis(N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide);N,N-dimethyl-4-(4-methylphenyl)-4-oxobutanamide;5-methylpyridin-2-amine
SMILESCc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1.Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1.Cc1ccc(C(=O)C(Br)CC(=O)N(C)C)cc1.Cc1ccc(C(=O)CCC(=O)N(C)C)cc1.Cc1ccc(N)nc1.O=C(O)C(O)C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/2C19H21N3O.C13H16BrNO2.C13H17NO2.C6H8N2.2C4H6O6/c2*1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19;1-9-4-6-10(7-5-9)13(17)11(14)8-12(16)15(2)3;1-10-4-6-11(7-5-10)12(15)8-9-13(16)14(2)3;1-5-2-3-6(7)8-4-5;2*5-1(3(7)8)2(6)4(9)10/h2*5-10,12H,11H2,1-4H3;4-7,11H,8H2,1-3H3;4-7H,8-9H2,1-3H3;2-4H,1H3,(H2,7,8);2*1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyKRMNDORGWIENLG-UHFFFAOYSA-N
MW1540.57 g/mol
LogP7.69
Rot. Bonds20

About 3-bromo-N,N-dimethyl-4-(4-methylphenyl)-4-oxobutanamide;bis(2,3-dihydroxybutanedioic acid);bis(N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide);N,N-dimethyl-4-(4-methylphenyl)-4-oxobutanamide;5-methylpyridin-2-amine

3-bromo-N,N-dimethyl-4-(4-methylphenyl)-4-oxobutanamide;bis(2,3-dihydroxybutanedioic acid);bis(N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide);N,N-dimethyl-4-(4-methylphenyl)-4-oxobutanamide;5-methylpyridin-2-amine (PubChem CID 159352450) has the molecular formula C78H95BrN10O18 and a molecular weight of 1540.57 g/mol. Its IUPAC name is 3-bromo-N,N-dimethyl-4-(4-methylphenyl)-4-oxobutanamide;bis(2,3-dihydroxybutanedioic acid);bis(N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide);N,N-dimethyl-4-(4-methylphenyl)-4-oxobutanamide;5-methylpyridin-2-amine.

Molecular Properties

Compound Name3-bromo-N,N-dimethyl-4-(4-methylphenyl)-4-oxobutanamide;bis(2,3-dihydroxybutanedioic acid);bis(N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide);N,N-dimethyl-4-(4-methylphenyl)-4-oxobutanamide;5-methylpyridin-2-amine
PubChem CID159352450
Molecular FormulaC78H95BrN10O18
Molecular Weight1540.57 g/mol
Exact Mass1538.60
IUPAC Name3-bromo-N,N-dimethyl-4-(4-methylphenyl)-4-oxobutanamide;bis(2,3-dihydroxybutanedioic acid);bis(N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide);N,N-dimethyl-4-(4-methylphenyl)-4-oxobutanamide;5-methylpyridin-2-amine
SMILESCc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1.Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1.Cc1ccc(C(=O)C(Br)CC(=O)N(C)C)cc1.Cc1ccc(C(=O)CCC(=O)N(C)C)cc1.Cc1ccc(N)nc1.O=C(O)C(O)C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/2C19H21N3O.C13H16BrNO2.C13H17NO2.C6H8N2.2C4H6O6/c2*1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19;1-9-4-6-10(7-5-9)13(17)11(14)8-12(16)15(2)3;1-10-4-6-11(7-5-10)12(15)8-9-13(16)14(2)3;1-5-2-3-6(7)8-4-5;2*5-1(3(7)8)2(6)4(9)10/h2*5-10,12H,11H2,1-4H3;4-7,11H,8H2,1-3H3;4-7H,8-9H2,1-3H3;2-4H,1H3,(H2,7,8);2*1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyKRMNDORGWIENLG-UHFFFAOYSA-N
XLogP7.69
TPSA419.01 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001540.57
LogP ≤ 57.69
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 3-bromo-N,N-dimethyl-4-(4-methylphenyl)-4-oxobutanamide;bis(2,3-dihydroxybutanedioic acid);bis(N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide);N,N-dimethyl-4-(4-methylphenyl)-4-oxobutanamide;5-methylpyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N,N-dimethyl-4-(4-methylphenyl)-4-oxobutanamide;bis(2,3-dihydroxybutanedioic acid);bis(N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide);N,N-dimethyl-4-(4-methylphenyl)-4-oxobutanamide;5-methylpyridin-2-amine?
The IUPAC name of 3-bromo-N,N-dimethyl-4-(4-methylphenyl)-4-oxobutanamide;bis(2,3-dihydroxybutanedioic acid);bis(N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide);N,N-dimethyl-4-(4-methylphenyl)-4-oxobutanamide;5-methylpyridin-2-amine (CID 159352450) is 3-bromo-N,N-dimethyl-4-(4-methylphenyl)-4-oxobutanamide;bis(2,3-dihydroxybutanedioic acid);bis(N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide);N,N-dimethyl-4-(4-methylphenyl)-4-oxobutanamide;5-methylpyridin-2-amine.
What is the SMILES notation for 3-bromo-N,N-dimethyl-4-(4-methylphenyl)-4-oxobutanamide;bis(2,3-dihydroxybutanedioic acid);bis(N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide);N,N-dimethyl-4-(4-methylphenyl)-4-oxobutanamide;5-methylpyridin-2-amine?
The canonical SMILES for 3-bromo-N,N-dimethyl-4-(4-methylphenyl)-4-oxobutanamide;bis(2,3-dihydroxybutanedioic acid);bis(N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide);N,N-dimethyl-4-(4-methylphenyl)-4-oxobutanamide;5-methylpyridin-2-amine is Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1.Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1.Cc1ccc(C(=O)C(Br)CC(=O)N(C)C)cc1.Cc1ccc(C(=O)CCC(=O)N(C)C)cc1.Cc1ccc(N)nc1.O=C(O)C(O)C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 3-bromo-N,N-dimethyl-4-(4-methylphenyl)-4-oxobutanamide;bis(2,3-dihydroxybutanedioic acid);bis(N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide);N,N-dimethyl-4-(4-methylphenyl)-4-oxobutanamide;5-methylpyridin-2-amine?
The InChIKey is KRMNDORGWIENLG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H21N3O.C13H16BrNO2.C13H17NO2.C6H8N2.2C4H6O6/c2*1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19;1-9-4-6-10(7-5-9)13(17)11(14)8-12(16)15(2)3;1-10-4-6-11(7-5-10)12(15)8-9-13(16)14(2)3;1-5-2-3-6(7)8-4-5;2*5-1(3(7)8)2(6)4(9)10/h2*5-10,12H,11H2,1-4H3;4-7,11H,8H2,1-3H3;4-7H,8-9H2,1-3H3;2-4H,1H3,(H2,7,8);2*1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 3-bromo-N,N-dimethyl-4-(4-methylphenyl)-4-oxobutanamide;bis(2,3-dihydroxybutanedioic acid);bis(N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide);N,N-dimethyl-4-(4-methylphenyl)-4-oxobutanamide;5-methylpyridin-2-amine?
3-bromo-N,N-dimethyl-4-(4-methylphenyl)-4-oxobutanamide;bis(2,3-dihydroxybutanedioic acid);bis(N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide);N,N-dimethyl-4-(4-methylphenyl)-4-oxobutanamide;5-methylpyridin-2-amine has a molecular weight of 1540.57 g/mol, XLogP of 7.69, 20 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N,N-dimethyl-4-(4-methylphenyl)-4-oxobutanamide;bis(2,3-dihydroxybutanedioic acid);bis(N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide);N,N-dimethyl-4-(4-methylphenyl)-4-oxobutanamide;5-methylpyridin-2-amine is sourced from PubChem (CID 159352450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).