5-[[4-(4-ethoxyphenyl)oxan-4-yl]methylcarbamoyl]pyrazine-2-carboxylic acid

C20H23N3O5 — CID 120685263

IUPAC5-[[4-(4-ethoxyphenyl)oxan-4-yl]methylcarbamoyl]pyrazine-2-carboxylic acid
SMILESCCOc1ccc(C2(CNC(=O)c3cnc(C(=O)O)cn3)CCOCC2)cc1
InChIInChI=1S/C20H23N3O5/c1-2-28-15-5-3-14(4-6-15)20(7-9-27-10-8-20)13-23-18(24)16-11-22-17(12-21-16)19(25)26/h3-6,11-12H,2,7-10,13H2,1H3,(H,23,24)(H,25,26)
InChIKeyIEFCBZDQADQTBA-UHFFFAOYSA-N
MW385.42 g/mol
LogP2.05
Rot. Bonds7

About 5-[[4-(4-ethoxyphenyl)oxan-4-yl]methylcarbamoyl]pyrazine-2-carboxylic acid

5-[[4-(4-ethoxyphenyl)oxan-4-yl]methylcarbamoyl]pyrazine-2-carboxylic acid (PubChem CID 120685263) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is 5-[[4-(4-ethoxyphenyl)oxan-4-yl]methylcarbamoyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-(4-ethoxyphenyl)oxan-4-yl]methylcarbamoyl]pyrazine-2-carboxylic acid
PubChem CID120685263
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Name5-[[4-(4-ethoxyphenyl)oxan-4-yl]methylcarbamoyl]pyrazine-2-carboxylic acid
SMILESCCOc1ccc(C2(CNC(=O)c3cnc(C(=O)O)cn3)CCOCC2)cc1
InChIInChI=1S/C20H23N3O5/c1-2-28-15-5-3-14(4-6-15)20(7-9-27-10-8-20)13-23-18(24)16-11-22-17(12-21-16)19(25)26/h3-6,11-12H,2,7-10,13H2,1H3,(H,23,24)(H,25,26)
InChIKeyIEFCBZDQADQTBA-UHFFFAOYSA-N
XLogP2.05
TPSA110.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methylbenzamide;hydrochloride
CID 120625639
N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]pyrrolidine-3-carboxamide
CID 119749600
N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 60573346
2-(cyclopropylmethylamino)-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]acetamide;hydrochloride
CID 119749575
3-amino-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-phenylpropanamide
CID 119950588
N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 139011300
2-amino-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-(oxan-4-yl)acetamide
CID 120789798
2-ethoxy-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]benzamide
CID 27448887
(2R,6R)-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2,6-dimethylpiperidine-1-carboxamide
CID 97333276
N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-[ethyl(methyl)amino]-2-phenylacetamide
CID 56581468
N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-prop-2-enylsulfanylacetamide
CID 51092225
(E)-3-(4-ethoxyphenyl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]prop-2-enamide
CID 94650415

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-ethoxyphenyl)oxan-4-yl]methylcarbamoyl]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[[4-(4-ethoxyphenyl)oxan-4-yl]methylcarbamoyl]pyrazine-2-carboxylic acid (CID 120685263) is 5-[[4-(4-ethoxyphenyl)oxan-4-yl]methylcarbamoyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[[4-(4-ethoxyphenyl)oxan-4-yl]methylcarbamoyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[[4-(4-ethoxyphenyl)oxan-4-yl]methylcarbamoyl]pyrazine-2-carboxylic acid is CCOc1ccc(C2(CNC(=O)c3cnc(C(=O)O)cn3)CCOCC2)cc1.
What is the InChIKey of 5-[[4-(4-ethoxyphenyl)oxan-4-yl]methylcarbamoyl]pyrazine-2-carboxylic acid?
The InChIKey is IEFCBZDQADQTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-2-28-15-5-3-14(4-6-15)20(7-9-27-10-8-20)13-23-18(24)16-11-22-17(12-21-16)19(25)26/h3-6,11-12H,2,7-10,13H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 5-[[4-(4-ethoxyphenyl)oxan-4-yl]methylcarbamoyl]pyrazine-2-carboxylic acid?
5-[[4-(4-ethoxyphenyl)oxan-4-yl]methylcarbamoyl]pyrazine-2-carboxylic acid has a molecular weight of 385.42 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-ethoxyphenyl)oxan-4-yl]methylcarbamoyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 120685263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).