1-[2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethoxy]-4H-quinoxalin-1-ium-1-carboxamide

C20H23ClN5O3+ — CID 87655935

IUPAC1-[2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethoxy]-4H-quinoxalin-1-ium-1-carboxamide
SMILESCC(=O)N(CCO[N+]1(C(N)=O)C=CNc2ccccc21)NCc1ccccc1Cl
InChIInChI=1S/C20H22ClN5O3/c1-15(27)25(24-14-16-6-2-3-7-17(16)21)11-13-29-26(20(22)28)12-10-23-18-8-4-5-9-19(18)26/h2-10,12,23-24H,11,13-14H2,1H3,(H-,22,28)/p+1
InChIKeySCGWJMPGVXXISJ-UHFFFAOYSA-O
MW416.89 g/mol
LogP3.11
Rot. Bonds7

About 1-[2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethoxy]-4H-quinoxalin-1-ium-1-carboxamide

1-[2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethoxy]-4H-quinoxalin-1-ium-1-carboxamide (PubChem CID 87655935) has the molecular formula C20H23ClN5O3+ and a molecular weight of 416.89 g/mol. Its IUPAC name is 1-[2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethoxy]-4H-quinoxalin-1-ium-1-carboxamide.

Molecular Properties

Compound Name1-[2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethoxy]-4H-quinoxalin-1-ium-1-carboxamide
PubChem CID87655935
Molecular FormulaC20H23ClN5O3+
Molecular Weight416.89 g/mol
Exact Mass416.15
IUPAC Name1-[2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethoxy]-4H-quinoxalin-1-ium-1-carboxamide
SMILESCC(=O)N(CCO[N+]1(C(N)=O)C=CNc2ccccc21)NCc1ccccc1Cl
InChIInChI=1S/C20H22ClN5O3/c1-15(27)25(24-14-16-6-2-3-7-17(16)21)11-13-29-26(20(22)28)12-10-23-18-8-4-5-9-19(18)26/h2-10,12,23-24H,11,13-14H2,1H3,(H-,22,28)/p+1
InChIKeySCGWJMPGVXXISJ-UHFFFAOYSA-O
XLogP3.11
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.89
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethoxy]-4H-quinoxalin-1-ium-1-carboxamide?
The IUPAC name of 1-[2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethoxy]-4H-quinoxalin-1-ium-1-carboxamide (CID 87655935) is 1-[2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethoxy]-4H-quinoxalin-1-ium-1-carboxamide.
What is the SMILES notation for 1-[2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethoxy]-4H-quinoxalin-1-ium-1-carboxamide?
The canonical SMILES for 1-[2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethoxy]-4H-quinoxalin-1-ium-1-carboxamide is CC(=O)N(CCO[N+]1(C(N)=O)C=CNc2ccccc21)NCc1ccccc1Cl.
What is the InChIKey of 1-[2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethoxy]-4H-quinoxalin-1-ium-1-carboxamide?
The InChIKey is SCGWJMPGVXXISJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22ClN5O3/c1-15(27)25(24-14-16-6-2-3-7-17(16)21)11-13-29-26(20(22)28)12-10-23-18-8-4-5-9-19(18)26/h2-10,12,23-24H,11,13-14H2,1H3,(H-,22,28)/p+1.
What are the key properties of 1-[2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethoxy]-4H-quinoxalin-1-ium-1-carboxamide?
1-[2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethoxy]-4H-quinoxalin-1-ium-1-carboxamide has a molecular weight of 416.89 g/mol, XLogP of 3.11, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethoxy]-4H-quinoxalin-1-ium-1-carboxamide is sourced from PubChem (CID 87655935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).