2-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-N,N,2-trimethylpropanamide

C23H27N5O2 — CID 21250386

IUPAC2-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-N,N,2-trimethylpropanamide
SMILES[H]/N=C(\N)c1ccc(Cc2nc3cc(C(C)(C)C(=O)N(C)C)ccc3n(C)c2=O)cc1
InChIInChI=1S/C23H27N5O2/c1-23(2,22(30)27(3)4)16-10-11-19-17(13-16)26-18(21(29)28(19)5)12-14-6-8-15(9-7-14)20(24)25/h6-11,13H,12H2,1-5H3,(H3,24,25)
InChIKeyBXPLXNIOYCKFRO-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.17
Rot. Bonds5

About 2-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-N,N,2-trimethylpropanamide

2-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-N,N,2-trimethylpropanamide (PubChem CID 21250386) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 2-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-N,N,2-trimethylpropanamide.

Molecular Properties

Compound Name2-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-N,N,2-trimethylpropanamide
PubChem CID21250386
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Name2-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-N,N,2-trimethylpropanamide
SMILES[H]/N=C(\N)c1ccc(Cc2nc3cc(C(C)(C)C(=O)N(C)C)ccc3n(C)c2=O)cc1
InChIInChI=1S/C23H27N5O2/c1-23(2,22(30)27(3)4)16-10-11-19-17(13-16)26-18(21(29)28(19)5)12-14-6-8-15(9-7-14)20(24)25/h6-11,13H,12H2,1-5H3,(H3,24,25)
InChIKeyBXPLXNIOYCKFRO-UHFFFAOYSA-N
XLogP2.17
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-N,N,2-trimethylpropanamide?
The IUPAC name of 2-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-N,N,2-trimethylpropanamide (CID 21250386) is 2-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-N,N,2-trimethylpropanamide.
What is the SMILES notation for 2-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-N,N,2-trimethylpropanamide?
The canonical SMILES for 2-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-N,N,2-trimethylpropanamide is [H]/N=C(\N)c1ccc(Cc2nc3cc(C(C)(C)C(=O)N(C)C)ccc3n(C)c2=O)cc1.
What is the InChIKey of 2-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-N,N,2-trimethylpropanamide?
The InChIKey is BXPLXNIOYCKFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-23(2,22(30)27(3)4)16-10-11-19-17(13-16)26-18(21(29)28(19)5)12-14-6-8-15(9-7-14)20(24)25/h6-11,13H,12H2,1-5H3,(H3,24,25).
What are the key properties of 2-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-N,N,2-trimethylpropanamide?
2-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-N,N,2-trimethylpropanamide has a molecular weight of 405.50 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-N,N,2-trimethylpropanamide is sourced from PubChem (CID 21250386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).