methyl 2-(N-benzyl-4-chloroanilino)pyridine-3-carboxylate

C20H17ClN2O2 — CID 19800234

IUPACmethyl 2-(N-benzyl-4-chloroanilino)pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1N(Cc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClN2O2/c1-25-20(24)18-8-5-13-22-19(18)23(14-15-6-3-2-4-7-15)17-11-9-16(21)10-12-17/h2-13H,14H2,1H3
InChIKeyXOHJISDMHOKVKB-UHFFFAOYSA-N
MW352.82 g/mol
LogP4.86
Rot. Bonds5

About methyl 2-(N-benzyl-4-chloroanilino)pyridine-3-carboxylate

methyl 2-(N-benzyl-4-chloroanilino)pyridine-3-carboxylate (PubChem CID 19800234) has the molecular formula C20H17ClN2O2 and a molecular weight of 352.82 g/mol. Its IUPAC name is methyl 2-(N-benzyl-4-chloroanilino)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(N-benzyl-4-chloroanilino)pyridine-3-carboxylate
PubChem CID19800234
Molecular FormulaC20H17ClN2O2
Molecular Weight352.82 g/mol
Exact Mass352.10
IUPAC Namemethyl 2-(N-benzyl-4-chloroanilino)pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1N(Cc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClN2O2/c1-25-20(24)18-8-5-13-22-19(18)23(14-15-6-3-2-4-7-15)17-11-9-16(21)10-12-17/h2-13H,14H2,1H3
InChIKeyXOHJISDMHOKVKB-UHFFFAOYSA-N
XLogP4.86
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(N-(2-chloroacetyl)anilino)pyridine-3-carboxylate
CID 14677650
methyl 2-[(1-benzylpiperidin-4-yl)-methylamino]pyridine-3-carboxylate
CID 10759534
methyl 2-(4-chlorophenyl)pyridine-3-carboxylate;propane
CID 170705123
methyl 2-[[benzyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate
CID 175725105
2-[tert-butyl-(3-methoxycarbonyl-2-pyridinyl)amino]acetic acid
CID 79269179
methyl 2-methylpyridine-3-carboxylate
CID 7015327
methyl 2-[(4-chlorophenyl)methyl-methylsulfonylamino]benzoate
CID 45031055
1-benzyl-3-(4-chlorophenyl)-1,3-dimethylurea
CID 102087600
methanol;methyl 2-methylpyridine-3-carboxylate
CID 174704345
N-benzyl-N-(4-chlorophenyl)carbamate
CID 57352330
cyclohexane;methyl 2-chloropyridine-3-carboxylate
CID 175229380
methyl 2-[[5-[benzyl(ethyl)amino]pyridine-2-carbonyl]amino]benzoate
CID 109190861

Frequently Asked Questions

What is the IUPAC name of methyl 2-(N-benzyl-4-chloroanilino)pyridine-3-carboxylate?
The IUPAC name of methyl 2-(N-benzyl-4-chloroanilino)pyridine-3-carboxylate (CID 19800234) is methyl 2-(N-benzyl-4-chloroanilino)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(N-benzyl-4-chloroanilino)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-(N-benzyl-4-chloroanilino)pyridine-3-carboxylate is COC(=O)c1cccnc1N(Cc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-(N-benzyl-4-chloroanilino)pyridine-3-carboxylate?
The InChIKey is XOHJISDMHOKVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O2/c1-25-20(24)18-8-5-13-22-19(18)23(14-15-6-3-2-4-7-15)17-11-9-16(21)10-12-17/h2-13H,14H2,1H3.
What are the key properties of methyl 2-(N-benzyl-4-chloroanilino)pyridine-3-carboxylate?
methyl 2-(N-benzyl-4-chloroanilino)pyridine-3-carboxylate has a molecular weight of 352.82 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(N-benzyl-4-chloroanilino)pyridine-3-carboxylate is sourced from PubChem (CID 19800234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).