ethyl 6-[[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]pyridine-3-carboxylate

C18H22ClN3O2 — CID 31536134

IUPACethyl 6-[[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(NC[C@H](c2ccccc2Cl)N(C)C)nc1
InChIInChI=1S/C18H22ClN3O2/c1-4-24-18(23)13-9-10-17(20-11-13)21-12-16(22(2)3)14-7-5-6-8-15(14)19/h5-11,16H,4,12H2,1-3H3,(H,20,21)/t16-/m1/s1
InChIKeyBZZQNACGSSIUFS-MRXNPFEDSA-N
MW347.85 g/mol
LogP3.63
Rot. Bonds7

About ethyl 6-[[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]pyridine-3-carboxylate

ethyl 6-[[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]pyridine-3-carboxylate (PubChem CID 31536134) has the molecular formula C18H22ClN3O2 and a molecular weight of 347.85 g/mol. Its IUPAC name is ethyl 6-[[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]pyridine-3-carboxylate
PubChem CID31536134
Molecular FormulaC18H22ClN3O2
Molecular Weight347.85 g/mol
Exact Mass347.14
IUPAC Nameethyl 6-[[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(NC[C@H](c2ccccc2Cl)N(C)C)nc1
InChIInChI=1S/C18H22ClN3O2/c1-4-24-18(23)13-9-10-17(20-11-13)21-12-16(22(2)3)14-7-5-6-8-15(14)19/h5-11,16H,4,12H2,1-3H3,(H,20,21)/t16-/m1/s1
InChIKeyBZZQNACGSSIUFS-MRXNPFEDSA-N
XLogP3.63
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 6-(2-phenylpropylamino)pyridine-3-carboxylate
CID 115578365
ethyl 6-(2-methylbutylamino)pyridine-3-carboxylate
CID 55108410
ethyl 6-[(3-hydroxy-2-methylpropyl)amino]pyridine-3-carboxylate
CID 61362810
N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-6-methylpyridine-3-carboxamide
CID 43044703
ethyl 6-(2,2-dimethylpropylamino)pyridine-3-carboxylate
CID 61166664
ethyl 6-[(3-amino-3-oxopropyl)amino]pyridine-3-carboxylate
CID 43532828
ethyl 6-[[2-(methylamino)-2-oxoethyl]amino]pyridine-3-carboxylate
CID 43243884
1-[[(5-ethoxycarbonyl-2-pyridinyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115450434
ethyl 4-[[6-(benzylamino)pyridine-3-carbonyl]amino]benzoate
CID 109155551
ethyl 6-[[3-(diethylamino)-3-oxopropyl]amino]pyridine-3-carboxylate
CID 60926074
ethyl 6-[[3-oxo-3-(propan-2-ylamino)propyl]amino]pyridine-3-carboxylate
CID 115579646
4-O-(2-chlorophenyl) 1-O-ethyl benzene-1,4-dicarboxylate
CID 22994694

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]pyridine-3-carboxylate (CID 31536134) is ethyl 6-[[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]pyridine-3-carboxylate is CCOC(=O)c1ccc(NC[C@H](c2ccccc2Cl)N(C)C)nc1.
What is the InChIKey of ethyl 6-[[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]pyridine-3-carboxylate?
The InChIKey is BZZQNACGSSIUFS-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H22ClN3O2/c1-4-24-18(23)13-9-10-17(20-11-13)21-12-16(22(2)3)14-7-5-6-8-15(14)19/h5-11,16H,4,12H2,1-3H3,(H,20,21)/t16-/m1/s1.
What are the key properties of ethyl 6-[[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]pyridine-3-carboxylate?
ethyl 6-[[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]pyridine-3-carboxylate has a molecular weight of 347.85 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 31536134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).