N-[3-(dimethylamino)propyl]-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide

C15H20N4O3 — CID 13131975

IUPACN-[3-(dimethylamino)propyl]-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide
SMILESCc1c(C(=O)NCCCN(C)C)[n+](=O)c2ccccc2n1[O-]
InChIInChI=1S/C15H20N4O3/c1-11-14(15(20)16-9-6-10-17(2)3)19(22)13-8-5-4-7-12(13)18(11)21/h4-5,7-8H,6,9-10H2,1-3H3,(H,16,20)
InChIKeyUHFMBYUHHGKAOS-UHFFFAOYSA-N
MW304.35 g/mol
LogP0.89
Rot. Bonds5

About N-[3-(dimethylamino)propyl]-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide

N-[3-(dimethylamino)propyl]-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide (PubChem CID 13131975) has the molecular formula C15H20N4O3 and a molecular weight of 304.35 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide
PubChem CID13131975
Molecular FormulaC15H20N4O3
Molecular Weight304.35 g/mol
Exact Mass304.15
IUPAC NameN-[3-(dimethylamino)propyl]-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide
SMILESCc1c(C(=O)NCCCN(C)C)[n+](=O)c2ccccc2n1[O-]
InChIInChI=1S/C15H20N4O3/c1-11-14(15(20)16-9-6-10-17(2)3)19(22)13-8-5-4-7-12(13)18(11)21/h4-5,7-8H,6,9-10H2,1-3H3,(H,16,20)
InChIKeyUHFMBYUHHGKAOS-UHFFFAOYSA-N
XLogP0.89
TPSA83.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-hydroxybutyl)-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide
CID 134098314
N-[3-(diethylamino)propyl]-3-(ethylsulfonylmethyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide
CID 134112414
1-acetyl-N-[3-(dimethylamino)propyl]indole-3-carboxamide
CID 113207837
N-(2-hydroxyethyl)-N-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)formamide
CID 88663907
N-[3-(dimethylamino)propyl]-1-methylindole-2-carboxamide
CID 110468895
3,7-dimethyl-4-oxido-1-oxo-N-phenylquinoxalin-1-ium-2-carboxamide
CID 504716
N-[3-(dimethylamino)propyl]-2-(N-methylanilino)pyrimidine-4-carboxamide
CID 109301923
N-[3-(dimethylamino)propyl]-6-methylpyridazine-3-carboxamide
CID 110705198
3-[3-(dimethylamino)propyl]-1,1-diphenylurea
CID 3525114
N-[3-(dimethylamino)propyl]-1-propan-2-ylindole-4-carboxamide
CID 71702177
2,5-dichloro-N-[2-[3-(dimethylamino)propylcarbamoyl]phenyl]benzamide
CID 71296271
N-[3-(dimethylamino)propyl]pyridine-4-carboxamide;hydrochloride
CID 110755338

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide (CID 13131975) is N-[3-(dimethylamino)propyl]-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide is Cc1c(C(=O)NCCCN(C)C)[n+](=O)c2ccccc2n1[O-].
What is the InChIKey of N-[3-(dimethylamino)propyl]-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide?
The InChIKey is UHFMBYUHHGKAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3/c1-11-14(15(20)16-9-6-10-17(2)3)19(22)13-8-5-4-7-12(13)18(11)21/h4-5,7-8H,6,9-10H2,1-3H3,(H,16,20).
What are the key properties of N-[3-(dimethylamino)propyl]-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide?
N-[3-(dimethylamino)propyl]-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide has a molecular weight of 304.35 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide is sourced from PubChem (CID 13131975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).