3-[4-(2-methoxyethoxy)anilino]-5-[3-(1-phenylethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide

C28H35N7O4 — CID 123257057

IUPAC3-[4-(2-methoxyethoxy)anilino]-5-[3-(1-phenylethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide
SMILESCOCCOc1ccc(Nc2nc(N3CCCC(NC(=O)NC(C)c4ccccc4)C3)cnc2C(N)=O)cc1
InChIInChI=1S/C28H35N7O4/c1-19(20-7-4-3-5-8-20)31-28(37)33-22-9-6-14-35(18-22)24-17-30-25(26(29)36)27(34-24)32-21-10-12-23(13-11-21)39-16-15-38-2/h3-5,7-8,10-13,17,19,22H,6,9,14-16,18H2,1-2H3,(H2,29,36)(H,32,34)(H2,31,33,37)
InChIKeyJZDODLOTPNZQKO-UHFFFAOYSA-N
MW533.63 g/mol
LogP3.37
Rot. Bonds11

About 3-[4-(2-methoxyethoxy)anilino]-5-[3-(1-phenylethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide

3-[4-(2-methoxyethoxy)anilino]-5-[3-(1-phenylethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide (PubChem CID 123257057) has the molecular formula C28H35N7O4 and a molecular weight of 533.63 g/mol. Its IUPAC name is 3-[4-(2-methoxyethoxy)anilino]-5-[3-(1-phenylethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[4-(2-methoxyethoxy)anilino]-5-[3-(1-phenylethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide
PubChem CID123257057
Molecular FormulaC28H35N7O4
Molecular Weight533.63 g/mol
Exact Mass533.28
IUPAC Name3-[4-(2-methoxyethoxy)anilino]-5-[3-(1-phenylethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide
SMILESCOCCOc1ccc(Nc2nc(N3CCCC(NC(=O)NC(C)c4ccccc4)C3)cnc2C(N)=O)cc1
InChIInChI=1S/C28H35N7O4/c1-19(20-7-4-3-5-8-20)31-28(37)33-22-9-6-14-35(18-22)24-17-30-25(26(29)36)27(34-24)32-21-10-12-23(13-11-21)39-16-15-38-2/h3-5,7-8,10-13,17,19,22H,6,9,14-16,18H2,1-2H3,(H2,29,36)(H,32,34)(H2,31,33,37)
InChIKeyJZDODLOTPNZQKO-UHFFFAOYSA-N
XLogP3.37
TPSA143.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.63
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[4-(2-methoxyethoxy)anilino]-5-[(3R)-3-(2-phenylethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide
CID 118143000
5-(3-acetamidopiperidin-1-yl)-3-[4-[2-(dimethylamino)ethoxy]anilino]pyrazine-2-carboxamide
CID 123213976
2-[4-[[3-carbamoyl-6-[3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazin-2-yl]amino]phenoxy]-N,N-dimethylethanamine oxide
CID 118115194
3-(4-methylsulfonylanilino)-5-[3-(phenylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide
CID 135362018
3-[4-(dimethylcarbamoyl)anilino]-5-[3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide
CID 118115397
5-[3-(4-methoxyanilino)piperidin-1-yl]-3-[4-(2-oxo-1-pyridinyl)anilino]pyrazine-2-carboxamide
CID 118143107
5-(3-acetamidopiperidin-1-yl)-3-(4-fluoroanilino)pyrazine-2-carboxamide
CID 123243171
3-anilino-5-[(3S)-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]piperidin-1-yl]pyrazine-2-carboxamide
CID 149359612
3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[3-(propanoylamino)piperidin-1-yl]pyrazine-2-carboxamide
CID 118115244
3-[4-(1-cyclopentylpiperidin-4-yl)oxyanilino]-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide
CID 145201117
3-(4-cyclohexylanilino)-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide
CID 118115170
3-[4-[2-(dimethylamino)ethoxy]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide;4-methoxy-N-methylbenzamide
CID 144858094

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methoxyethoxy)anilino]-5-[3-(1-phenylethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide?
The IUPAC name of 3-[4-(2-methoxyethoxy)anilino]-5-[3-(1-phenylethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide (CID 123257057) is 3-[4-(2-methoxyethoxy)anilino]-5-[3-(1-phenylethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-[4-(2-methoxyethoxy)anilino]-5-[3-(1-phenylethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3-[4-(2-methoxyethoxy)anilino]-5-[3-(1-phenylethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide is COCCOc1ccc(Nc2nc(N3CCCC(NC(=O)NC(C)c4ccccc4)C3)cnc2C(N)=O)cc1.
What is the InChIKey of 3-[4-(2-methoxyethoxy)anilino]-5-[3-(1-phenylethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide?
The InChIKey is JZDODLOTPNZQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O4/c1-19(20-7-4-3-5-8-20)31-28(37)33-22-9-6-14-35(18-22)24-17-30-25(26(29)36)27(34-24)32-21-10-12-23(13-11-21)39-16-15-38-2/h3-5,7-8,10-13,17,19,22H,6,9,14-16,18H2,1-2H3,(H2,29,36)(H,32,34)(H2,31,33,37).
What are the key properties of 3-[4-(2-methoxyethoxy)anilino]-5-[3-(1-phenylethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide?
3-[4-(2-methoxyethoxy)anilino]-5-[3-(1-phenylethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide has a molecular weight of 533.63 g/mol, XLogP of 3.37, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methoxyethoxy)anilino]-5-[3-(1-phenylethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 123257057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).