N-benzyl-4,6-dichloro-N-methylpyridine-2-carboxamide;4,6-dichloropyridine-2-carboxylic acid;propylbenzene

C29H27Cl4N3O3 — CID 159451011

IUPACN-benzyl-4,6-dichloro-N-methylpyridine-2-carboxamide;4,6-dichloropyridine-2-carboxylic acid;propylbenzene
SMILESCCCc1ccccc1.CN(Cc1ccccc1)C(=O)c1cc(Cl)cc(Cl)n1.O=C(O)c1cc(Cl)cc(Cl)n1
InChIInChI=1S/C14H12Cl2N2O.C9H12.C6H3Cl2NO2/c1-18(9-10-5-3-2-4-6-10)14(19)12-7-11(15)8-13(16)17-12;1-2-6-9-7-4-3-5-8-9;7-3-1-4(6(10)11)9-5(8)2-3/h2-8H,9H2,1H3;3-5,7-8H,2,6H2,1H3;1-2H,(H,10,11)
InChIKeyLTJLAHRHZLJLOM-UHFFFAOYSA-N
MW607.37 g/mol
LogP8.39
Rot. Bonds6

About N-benzyl-4,6-dichloro-N-methylpyridine-2-carboxamide;4,6-dichloropyridine-2-carboxylic acid;propylbenzene

N-benzyl-4,6-dichloro-N-methylpyridine-2-carboxamide;4,6-dichloropyridine-2-carboxylic acid;propylbenzene (PubChem CID 159451011) has the molecular formula C29H27Cl4N3O3 and a molecular weight of 607.37 g/mol. Its IUPAC name is N-benzyl-4,6-dichloro-N-methylpyridine-2-carboxamide;4,6-dichloropyridine-2-carboxylic acid;propylbenzene.

Molecular Properties

Compound NameN-benzyl-4,6-dichloro-N-methylpyridine-2-carboxamide;4,6-dichloropyridine-2-carboxylic acid;propylbenzene
PubChem CID159451011
Molecular FormulaC29H27Cl4N3O3
Molecular Weight607.37 g/mol
Exact Mass605.08
IUPAC NameN-benzyl-4,6-dichloro-N-methylpyridine-2-carboxamide;4,6-dichloropyridine-2-carboxylic acid;propylbenzene
SMILESCCCc1ccccc1.CN(Cc1ccccc1)C(=O)c1cc(Cl)cc(Cl)n1.O=C(O)c1cc(Cl)cc(Cl)n1
InChIInChI=1S/C14H12Cl2N2O.C9H12.C6H3Cl2NO2/c1-18(9-10-5-3-2-4-6-10)14(19)12-7-11(15)8-13(16)17-12;1-2-6-9-7-4-3-5-8-9;7-3-1-4(6(10)11)9-5(8)2-3/h2-8H,9H2,1H3;3-5,7-8H,2,6H2,1H3;1-2H,(H,10,11)
InChIKeyLTJLAHRHZLJLOM-UHFFFAOYSA-N
XLogP8.39
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.37
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-chloro-N-[2-(dimethylamino)ethyl]-6-propylpyridine-4-carboxamide
CID 113379794
6-chloro-N-[(3-fluorophenyl)methyl]-N-methylpyridine-2-carboxamide
CID 62235425
2-[benzyl(methyl)carbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116696567
4-[(4-chlorophenyl)methyl-methylcarbamoyl]pyridine-2-carboxylic acid
CID 115730122
2-amino-N-benzyl-6-(furan-2-yl)-N-methylpyrimidine-4-carboxamide
CID 59022943
3-bromo-5-chloro-N-methyl-N-(2-phenylethyl)benzamide
CID 103826656
6-chloro-N-methyl-N-[(3-methylphenyl)methyl]pyrazine-2-carboxamide
CID 106551027
N-benzyl-6-(butylamino)-N-methyl-2-phenylpyrimidine-4-carboxamide
CID 112852236
6-[benzyl(methyl)carbamoyl]pyridine-3-carboxylic acid
CID 43427191
N-benzyl-4-chloro-2-fluoro-N-methylbenzamide
CID 94370486
1-chloro-N-(furan-3-ylmethyl)-N-methylisoquinoline-3-carboxamide
CID 61216465
6-chloro-N-[(3-cyanophenyl)methyl]-N-methylpyridine-2-carboxamide
CID 62233483

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4,6-dichloro-N-methylpyridine-2-carboxamide;4,6-dichloropyridine-2-carboxylic acid;propylbenzene?
The IUPAC name of N-benzyl-4,6-dichloro-N-methylpyridine-2-carboxamide;4,6-dichloropyridine-2-carboxylic acid;propylbenzene (CID 159451011) is N-benzyl-4,6-dichloro-N-methylpyridine-2-carboxamide;4,6-dichloropyridine-2-carboxylic acid;propylbenzene.
What is the SMILES notation for N-benzyl-4,6-dichloro-N-methylpyridine-2-carboxamide;4,6-dichloropyridine-2-carboxylic acid;propylbenzene?
The canonical SMILES for N-benzyl-4,6-dichloro-N-methylpyridine-2-carboxamide;4,6-dichloropyridine-2-carboxylic acid;propylbenzene is CCCc1ccccc1.CN(Cc1ccccc1)C(=O)c1cc(Cl)cc(Cl)n1.O=C(O)c1cc(Cl)cc(Cl)n1.
What is the InChIKey of N-benzyl-4,6-dichloro-N-methylpyridine-2-carboxamide;4,6-dichloropyridine-2-carboxylic acid;propylbenzene?
The InChIKey is LTJLAHRHZLJLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2O.C9H12.C6H3Cl2NO2/c1-18(9-10-5-3-2-4-6-10)14(19)12-7-11(15)8-13(16)17-12;1-2-6-9-7-4-3-5-8-9;7-3-1-4(6(10)11)9-5(8)2-3/h2-8H,9H2,1H3;3-5,7-8H,2,6H2,1H3;1-2H,(H,10,11).
What are the key properties of N-benzyl-4,6-dichloro-N-methylpyridine-2-carboxamide;4,6-dichloropyridine-2-carboxylic acid;propylbenzene?
N-benzyl-4,6-dichloro-N-methylpyridine-2-carboxamide;4,6-dichloropyridine-2-carboxylic acid;propylbenzene has a molecular weight of 607.37 g/mol, XLogP of 8.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4,6-dichloro-N-methylpyridine-2-carboxamide;4,6-dichloropyridine-2-carboxylic acid;propylbenzene is sourced from PubChem (CID 159451011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).