3-[4-[2-(dimethylamino)ethoxy]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide;4-methoxy-N-methylbenzamide

C29H39N7O4 — CID 144858094

IUPAC3-[4-[2-(dimethylamino)ethoxy]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide;4-methoxy-N-methylbenzamide
SMILESCN(C)CCOc1ccc(Nc2nc(N3CCCCC3)cnc2C(N)=O)cc1.CNC(=O)c1ccc(OC)cc1
InChIInChI=1S/C20H28N6O2.C9H11NO2/c1-25(2)12-13-28-16-8-6-15(7-9-16)23-20-18(19(21)27)22-14-17(24-20)26-10-4-3-5-11-26;1-10-9(11)7-3-5-8(12-2)6-4-7/h6-9,14H,3-5,10-13H2,1-2H3,(H2,21,27)(H,23,24);3-6H,1-2H3,(H,10,11)
InChIKeyBIVNLWQABPTBEC-UHFFFAOYSA-N
MW549.68 g/mol
LogP3.30
Rot. Bonds10

About 3-[4-[2-(dimethylamino)ethoxy]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide;4-methoxy-N-methylbenzamide

3-[4-[2-(dimethylamino)ethoxy]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide;4-methoxy-N-methylbenzamide (PubChem CID 144858094) has the molecular formula C29H39N7O4 and a molecular weight of 549.68 g/mol. Its IUPAC name is 3-[4-[2-(dimethylamino)ethoxy]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide;4-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name3-[4-[2-(dimethylamino)ethoxy]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide;4-methoxy-N-methylbenzamide
PubChem CID144858094
Molecular FormulaC29H39N7O4
Molecular Weight549.68 g/mol
Exact Mass549.31
IUPAC Name3-[4-[2-(dimethylamino)ethoxy]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide;4-methoxy-N-methylbenzamide
SMILESCN(C)CCOc1ccc(Nc2nc(N3CCCCC3)cnc2C(N)=O)cc1.CNC(=O)c1ccc(OC)cc1
InChIInChI=1S/C20H28N6O2.C9H11NO2/c1-25(2)12-13-28-16-8-6-15(7-9-16)23-20-18(19(21)27)22-14-17(24-20)26-10-4-3-5-11-26;1-10-9(11)7-3-5-8(12-2)6-4-7/h6-9,14H,3-5,10-13H2,1-2H3,(H2,21,27)(H,23,24);3-6H,1-2H3,(H,10,11)
InChIKeyBIVNLWQABPTBEC-UHFFFAOYSA-N
XLogP3.30
TPSA134.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.68
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

5-(3-acetamidopiperidin-1-yl)-3-[4-[2-(dimethylamino)ethoxy]anilino]pyrazine-2-carboxamide
CID 123213976
3-[4-(dimethylcarbamoyl)anilino]-5-[3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide
CID 118115397
2-[4-[[3-carbamoyl-6-[3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazin-2-yl]amino]phenoxy]-N,N-dimethylethanamine oxide
CID 118115194
ethane;4-ethoxybenzamide;3-[4-(1-methylpiperidin-4-yl)anilino]-5-piperidin-1-ylpyrazine-2-carboxamide
CID 144857937
5-[[4-[2-(dimethylamino)ethoxy]benzoyl]amino]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide
CID 59453501
5-cyclopropyl-N-methylpyridine-2-carboxamide;3-[4-(1-methylpiperidin-4-yl)oxyanilino]-5-piperidin-1-ylpyrazine-2-carboxamide
CID 145201080
4-(diethylamino)benzamide;3-[(1-methylpyrazol-4-yl)amino]-5-piperidin-1-ylpyrazine-2-carboxamide
CID 145201182
3-[4-(2-methoxyethoxy)anilino]-5-[(3R)-3-(2-phenylethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide
CID 118143000
3-(1,3-benzothiazol-6-ylamino)-5-piperidin-1-ylpyrazine-2-carboxamide
CID 129156581
3-[4-[1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-yl]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide
CID 129156495
N-[6-(azepan-1-yl)-3-pyridinyl]-4-methoxybenzamide
CID 113015890
5-[3-(4-methoxyanilino)piperidin-1-yl]-3-[4-(2-oxo-1-pyridinyl)anilino]pyrazine-2-carboxamide
CID 118143107

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(dimethylamino)ethoxy]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide;4-methoxy-N-methylbenzamide?
The IUPAC name of 3-[4-[2-(dimethylamino)ethoxy]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide;4-methoxy-N-methylbenzamide (CID 144858094) is 3-[4-[2-(dimethylamino)ethoxy]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide;4-methoxy-N-methylbenzamide.
What is the SMILES notation for 3-[4-[2-(dimethylamino)ethoxy]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide;4-methoxy-N-methylbenzamide?
The canonical SMILES for 3-[4-[2-(dimethylamino)ethoxy]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide;4-methoxy-N-methylbenzamide is CN(C)CCOc1ccc(Nc2nc(N3CCCCC3)cnc2C(N)=O)cc1.CNC(=O)c1ccc(OC)cc1.
What is the InChIKey of 3-[4-[2-(dimethylamino)ethoxy]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide;4-methoxy-N-methylbenzamide?
The InChIKey is BIVNLWQABPTBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O2.C9H11NO2/c1-25(2)12-13-28-16-8-6-15(7-9-16)23-20-18(19(21)27)22-14-17(24-20)26-10-4-3-5-11-26;1-10-9(11)7-3-5-8(12-2)6-4-7/h6-9,14H,3-5,10-13H2,1-2H3,(H2,21,27)(H,23,24);3-6H,1-2H3,(H,10,11).
What are the key properties of 3-[4-[2-(dimethylamino)ethoxy]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide;4-methoxy-N-methylbenzamide?
3-[4-[2-(dimethylamino)ethoxy]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide;4-methoxy-N-methylbenzamide has a molecular weight of 549.68 g/mol, XLogP of 3.30, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(dimethylamino)ethoxy]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide;4-methoxy-N-methylbenzamide is sourced from PubChem (CID 144858094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).