tert-butyl 2-[1-(2-methoxyphenyl)ethenyl]-6-(methylcarbamoyl)pyridine-4-carboxylate

C21H24N2O4 — CID 131997127

IUPACtert-butyl 2-[1-(2-methoxyphenyl)ethenyl]-6-(methylcarbamoyl)pyridine-4-carboxylate
SMILESC=C(c1cc(C(=O)OC(C)(C)C)cc(C(=O)NC)n1)c1ccccc1OC
InChIInChI=1S/C21H24N2O4/c1-13(15-9-7-8-10-18(15)26-6)16-11-14(20(25)27-21(2,3)4)12-17(23-16)19(24)22-5/h7-12H,1H2,2-6H3,(H,22,24)
InChIKeyLCRUHFXXYYYRGB-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.47
Rot. Bonds5

About tert-butyl 2-[1-(2-methoxyphenyl)ethenyl]-6-(methylcarbamoyl)pyridine-4-carboxylate

tert-butyl 2-[1-(2-methoxyphenyl)ethenyl]-6-(methylcarbamoyl)pyridine-4-carboxylate (PubChem CID 131997127) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is tert-butyl 2-[1-(2-methoxyphenyl)ethenyl]-6-(methylcarbamoyl)pyridine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[1-(2-methoxyphenyl)ethenyl]-6-(methylcarbamoyl)pyridine-4-carboxylate
PubChem CID131997127
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Nametert-butyl 2-[1-(2-methoxyphenyl)ethenyl]-6-(methylcarbamoyl)pyridine-4-carboxylate
SMILESC=C(c1cc(C(=O)OC(C)(C)C)cc(C(=O)NC)n1)c1ccccc1OC
InChIInChI=1S/C21H24N2O4/c1-13(15-9-7-8-10-18(15)26-6)16-11-14(20(25)27-21(2,3)4)12-17(23-16)19(24)22-5/h7-12H,1H2,2-6H3,(H,22,24)
InChIKeyLCRUHFXXYYYRGB-UHFFFAOYSA-N
XLogP3.47
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 1-({[(2-methoxyphenyl)methyl]carbamoyl}methyl)-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate
CID 4113420
ethyl 5-{[3-(2-methoxybenzoyl)piperidin-1-yl]carbonyl}-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16190631
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-methoxypropoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
CID 45139400
(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxypropoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
CID 45139402
(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(3-methoxypropoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
CID 45139403
(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-5-oxo-4-[[6-phenyl-4-(2-piperidin-2-ylethoxy)pyridine-2-carbonyl]amino]pentanoic acid
CID 45139950
(4S)-4-[(4-ethoxy-6-phenylpyridine-2-carbonyl)amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid
CID 45139952
(4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[(6-phenyl-4-propoxypyridine-2-carbonyl)amino]pentanoic acid
CID 45139953
(4S)-4-[[4-(2-aminoethoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid
CID 45139954
(4S)-4-[(4-butoxy-6-phenylpyridine-2-carbonyl)amino]-5-(4-hexoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 45140161
(4S)-5-(4-hexoxycarbonylpiperazin-1-yl)-4-[[4-(2-methoxyethoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
CID 45140361
(4S)-4-[[4-(2-aminoethoxy)-6-phenylpyridine-2-carbonyl]amino]-5-(4-hexoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 45140362

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-(2-methoxyphenyl)ethenyl]-6-(methylcarbamoyl)pyridine-4-carboxylate?
The IUPAC name of tert-butyl 2-[1-(2-methoxyphenyl)ethenyl]-6-(methylcarbamoyl)pyridine-4-carboxylate (CID 131997127) is tert-butyl 2-[1-(2-methoxyphenyl)ethenyl]-6-(methylcarbamoyl)pyridine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[1-(2-methoxyphenyl)ethenyl]-6-(methylcarbamoyl)pyridine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[1-(2-methoxyphenyl)ethenyl]-6-(methylcarbamoyl)pyridine-4-carboxylate is C=C(c1cc(C(=O)OC(C)(C)C)cc(C(=O)NC)n1)c1ccccc1OC.
What is the InChIKey of tert-butyl 2-[1-(2-methoxyphenyl)ethenyl]-6-(methylcarbamoyl)pyridine-4-carboxylate?
The InChIKey is LCRUHFXXYYYRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-13(15-9-7-8-10-18(15)26-6)16-11-14(20(25)27-21(2,3)4)12-17(23-16)19(24)22-5/h7-12H,1H2,2-6H3,(H,22,24).
What are the key properties of tert-butyl 2-[1-(2-methoxyphenyl)ethenyl]-6-(methylcarbamoyl)pyridine-4-carboxylate?
tert-butyl 2-[1-(2-methoxyphenyl)ethenyl]-6-(methylcarbamoyl)pyridine-4-carboxylate has a molecular weight of 368.43 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-(2-methoxyphenyl)ethenyl]-6-(methylcarbamoyl)pyridine-4-carboxylate is sourced from PubChem (CID 131997127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).