6-[(2,3-dimethylquinoxalin-6-yl)carbamoylamino]hexanoic acid

C17H22N4O3 — CID 108885495

IUPAC6-[(2,3-dimethylquinoxalin-6-yl)carbamoylamino]hexanoic acid
SMILESCc1nc2ccc(NC(=O)NCCCCCC(=O)O)cc2nc1C
InChIInChI=1S/C17H22N4O3/c1-11-12(2)20-15-10-13(7-8-14(15)19-11)21-17(24)18-9-5-3-4-6-16(22)23/h7-8,10H,3-6,9H2,1-2H3,(H,22,23)(H2,18,21,24)
InChIKeyCDALTMFJKKNIKU-UHFFFAOYSA-N
MW330.39 g/mol
LogP3.01
Rot. Bonds7

About 6-[(2,3-dimethylquinoxalin-6-yl)carbamoylamino]hexanoic acid

6-[(2,3-dimethylquinoxalin-6-yl)carbamoylamino]hexanoic acid (PubChem CID 108885495) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 6-[(2,3-dimethylquinoxalin-6-yl)carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name6-[(2,3-dimethylquinoxalin-6-yl)carbamoylamino]hexanoic acid
PubChem CID108885495
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name6-[(2,3-dimethylquinoxalin-6-yl)carbamoylamino]hexanoic acid
SMILESCc1nc2ccc(NC(=O)NCCCCCC(=O)O)cc2nc1C
InChIInChI=1S/C17H22N4O3/c1-11-12(2)20-15-10-13(7-8-14(15)19-11)21-17(24)18-9-5-3-4-6-16(22)23/h7-8,10H,3-6,9H2,1-2H3,(H,22,23)(H2,18,21,24)
InChIKeyCDALTMFJKKNIKU-UHFFFAOYSA-N
XLogP3.01
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dimethylquinoxalin-6-yl)-3-(4-phenylbutyl)urea
CID 108885753
6-[(3,4-dimethylphenyl)carbamoylamino]hexanoic acid
CID 61190966
7-[(3-chloro-4-methylphenyl)carbamoylamino]heptanoic acid
CID 43515072
5-[(3,4-dichlorophenyl)carbamoylamino]pentanoic acid
CID 4083960
15-[(3,4-difluorophenyl)carbamoylamino]pentadecanoic acid
CID 148926172
1-[2-(3-chlorophenyl)ethyl]-3-(2,3-dimethylquinoxalin-6-yl)urea
CID 108885740
6-[(4-ethylphenyl)carbamoylamino]hexanoic acid
CID 61189525
7-[(4-bromophenyl)carbamoylamino]heptanoic acid
CID 61190824
7-[(4-fluorophenyl)carbamoylamino]heptanoic acid
CID 24689965
4-(pyridin-4-ylcarbamoylamino)butanoic acid
CID 108892691
6-[(3-chlorophenyl)carbamoylamino]hexanoic acid
CID 13414912
4-[[5-(ethylcarbamoylamino)-2-methylphenyl]carbamoylamino]butanoic acid
CID 122091932

Frequently Asked Questions

What is the IUPAC name of 6-[(2,3-dimethylquinoxalin-6-yl)carbamoylamino]hexanoic acid?
The IUPAC name of 6-[(2,3-dimethylquinoxalin-6-yl)carbamoylamino]hexanoic acid (CID 108885495) is 6-[(2,3-dimethylquinoxalin-6-yl)carbamoylamino]hexanoic acid.
What is the SMILES notation for 6-[(2,3-dimethylquinoxalin-6-yl)carbamoylamino]hexanoic acid?
The canonical SMILES for 6-[(2,3-dimethylquinoxalin-6-yl)carbamoylamino]hexanoic acid is Cc1nc2ccc(NC(=O)NCCCCCC(=O)O)cc2nc1C.
What is the InChIKey of 6-[(2,3-dimethylquinoxalin-6-yl)carbamoylamino]hexanoic acid?
The InChIKey is CDALTMFJKKNIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-11-12(2)20-15-10-13(7-8-14(15)19-11)21-17(24)18-9-5-3-4-6-16(22)23/h7-8,10H,3-6,9H2,1-2H3,(H,22,23)(H2,18,21,24).
What are the key properties of 6-[(2,3-dimethylquinoxalin-6-yl)carbamoylamino]hexanoic acid?
6-[(2,3-dimethylquinoxalin-6-yl)carbamoylamino]hexanoic acid has a molecular weight of 330.39 g/mol, XLogP of 3.01, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,3-dimethylquinoxalin-6-yl)carbamoylamino]hexanoic acid is sourced from PubChem (CID 108885495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).