ethane;4-ethoxybenzamide;3-[4-(1-methylpiperidin-4-yl)anilino]-5-piperidin-1-ylpyrazine-2-carboxamide

C33H47N7O3 — CID 144857937

IUPACethane;4-ethoxybenzamide;3-[4-(1-methylpiperidin-4-yl)anilino]-5-piperidin-1-ylpyrazine-2-carboxamide
SMILESCC.CCOc1ccc(C(N)=O)cc1.CN1CCC(c2ccc(Nc3nc(N4CCCCC4)cnc3C(N)=O)cc2)CC1
InChIInChI=1S/C22H30N6O.C9H11NO2.C2H6/c1-27-13-9-17(10-14-27)16-5-7-18(8-6-16)25-22-20(21(23)29)24-15-19(26-22)28-11-3-2-4-12-28;1-2-12-8-5-3-7(4-6-8)9(10)11;1-2/h5-8,15,17H,2-4,9-14H2,1H3,(H2,23,29)(H,25,26);3-6H,2H2,1H3,(H2,10,11);1-2H3
InChIKeyZEPITAAHYLIWIN-UHFFFAOYSA-N
MW589.79 g/mol
LogP5.33
Rot. Bonds8

About ethane;4-ethoxybenzamide;3-[4-(1-methylpiperidin-4-yl)anilino]-5-piperidin-1-ylpyrazine-2-carboxamide

ethane;4-ethoxybenzamide;3-[4-(1-methylpiperidin-4-yl)anilino]-5-piperidin-1-ylpyrazine-2-carboxamide (PubChem CID 144857937) has the molecular formula C33H47N7O3 and a molecular weight of 589.79 g/mol. Its IUPAC name is ethane;4-ethoxybenzamide;3-[4-(1-methylpiperidin-4-yl)anilino]-5-piperidin-1-ylpyrazine-2-carboxamide.

Molecular Properties

Compound Nameethane;4-ethoxybenzamide;3-[4-(1-methylpiperidin-4-yl)anilino]-5-piperidin-1-ylpyrazine-2-carboxamide
PubChem CID144857937
Molecular FormulaC33H47N7O3
Molecular Weight589.79 g/mol
Exact Mass589.37
IUPAC Nameethane;4-ethoxybenzamide;3-[4-(1-methylpiperidin-4-yl)anilino]-5-piperidin-1-ylpyrazine-2-carboxamide
SMILESCC.CCOc1ccc(C(N)=O)cc1.CN1CCC(c2ccc(Nc3nc(N4CCCCC4)cnc3C(N)=O)cc2)CC1
InChIInChI=1S/C22H30N6O.C9H11NO2.C2H6/c1-27-13-9-17(10-14-27)16-5-7-18(8-6-16)25-22-20(21(23)29)24-15-19(26-22)28-11-3-2-4-12-28;1-2-12-8-5-3-7(4-6-8)9(10)11;1-2/h5-8,15,17H,2-4,9-14H2,1H3,(H2,23,29)(H,25,26);3-6H,2H2,1H3,(H2,10,11);1-2H3
InChIKeyZEPITAAHYLIWIN-UHFFFAOYSA-N
XLogP5.33
TPSA139.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.79
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-cyclopropylbenzamide;3-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]amino]-5-piperidin-1-ylpyrazine-2-carboxamide
CID 145201308
3-[4-[1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-yl]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide
CID 129156495
5-[3-(cyclooctanecarbonylamino)piperidin-1-yl]-3-[4-(1-methylpiperidin-4-yl)anilino]pyrazine-2-carboxamide
CID 123635494
3-[4-[1-(cyanomethyl)piperidin-4-yl]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide
CID 129156525
5-cyclopropyl-N-methylpyridine-2-carboxamide;3-[4-(1-methylpiperidin-4-yl)oxyanilino]-5-piperidin-1-ylpyrazine-2-carboxamide
CID 145201080
3-chloro-4-cyclopropylbenzamide;3-[4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-ylpyrazine-2-carboxamide
CID 145201115
3-[4-[2-(dimethylamino)ethoxy]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide;4-methoxy-N-methylbenzamide
CID 144858094
5-[(3R)-3-(cyclohexanecarbonylamino)piperidin-1-yl]-3-[4-(1-cyclopropylpiperidin-4-yl)anilino]pyrazine-2-carboxamide
CID 129156598
4-[4-[[3-carbamoyl-6-[4-(hydroxymethyl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]piperidine-1-carboxylic acid
CID 146485007
3-(4-cyclohexylanilino)-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide
CID 118115170
4-(diethylamino)benzamide;3-[(1-methylpyrazol-4-yl)amino]-5-piperidin-1-ylpyrazine-2-carboxamide
CID 145201182
3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[3-(propanoylamino)piperidin-1-yl]pyrazine-2-carboxamide
CID 118115244

Frequently Asked Questions

What is the IUPAC name of ethane;4-ethoxybenzamide;3-[4-(1-methylpiperidin-4-yl)anilino]-5-piperidin-1-ylpyrazine-2-carboxamide?
The IUPAC name of ethane;4-ethoxybenzamide;3-[4-(1-methylpiperidin-4-yl)anilino]-5-piperidin-1-ylpyrazine-2-carboxamide (CID 144857937) is ethane;4-ethoxybenzamide;3-[4-(1-methylpiperidin-4-yl)anilino]-5-piperidin-1-ylpyrazine-2-carboxamide.
What is the SMILES notation for ethane;4-ethoxybenzamide;3-[4-(1-methylpiperidin-4-yl)anilino]-5-piperidin-1-ylpyrazine-2-carboxamide?
The canonical SMILES for ethane;4-ethoxybenzamide;3-[4-(1-methylpiperidin-4-yl)anilino]-5-piperidin-1-ylpyrazine-2-carboxamide is CC.CCOc1ccc(C(N)=O)cc1.CN1CCC(c2ccc(Nc3nc(N4CCCCC4)cnc3C(N)=O)cc2)CC1.
What is the InChIKey of ethane;4-ethoxybenzamide;3-[4-(1-methylpiperidin-4-yl)anilino]-5-piperidin-1-ylpyrazine-2-carboxamide?
The InChIKey is ZEPITAAHYLIWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O.C9H11NO2.C2H6/c1-27-13-9-17(10-14-27)16-5-7-18(8-6-16)25-22-20(21(23)29)24-15-19(26-22)28-11-3-2-4-12-28;1-2-12-8-5-3-7(4-6-8)9(10)11;1-2/h5-8,15,17H,2-4,9-14H2,1H3,(H2,23,29)(H,25,26);3-6H,2H2,1H3,(H2,10,11);1-2H3.
What are the key properties of ethane;4-ethoxybenzamide;3-[4-(1-methylpiperidin-4-yl)anilino]-5-piperidin-1-ylpyrazine-2-carboxamide?
ethane;4-ethoxybenzamide;3-[4-(1-methylpiperidin-4-yl)anilino]-5-piperidin-1-ylpyrazine-2-carboxamide has a molecular weight of 589.79 g/mol, XLogP of 5.33, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-ethoxybenzamide;3-[4-(1-methylpiperidin-4-yl)anilino]-5-piperidin-1-ylpyrazine-2-carboxamide is sourced from PubChem (CID 144857937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).