butyl 1-(dimethylamino)-6-iodo-4-oxoquinoline-3-carboxylate

C16H19IN2O3 — CID 21192562

IUPACbutyl 1-(dimethylamino)-6-iodo-4-oxoquinoline-3-carboxylate
SMILESCCCCOC(=O)c1cn(N(C)C)c2ccc(I)cc2c1=O
InChIInChI=1S/C16H19IN2O3/c1-4-5-8-22-16(21)13-10-19(18(2)3)14-7-6-11(17)9-12(14)15(13)20/h6-7,9-10H,4-5,8H2,1-3H3
InChIKeyTUNHTELSZMMTBA-UHFFFAOYSA-N
MW414.24 g/mol
LogP2.76
Rot. Bonds5

About butyl 1-(dimethylamino)-6-iodo-4-oxoquinoline-3-carboxylate

butyl 1-(dimethylamino)-6-iodo-4-oxoquinoline-3-carboxylate (PubChem CID 21192562) has the molecular formula C16H19IN2O3 and a molecular weight of 414.24 g/mol. Its IUPAC name is butyl 1-(dimethylamino)-6-iodo-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Namebutyl 1-(dimethylamino)-6-iodo-4-oxoquinoline-3-carboxylate
PubChem CID21192562
Molecular FormulaC16H19IN2O3
Molecular Weight414.24 g/mol
Exact Mass414.04
IUPAC Namebutyl 1-(dimethylamino)-6-iodo-4-oxoquinoline-3-carboxylate
SMILESCCCCOC(=O)c1cn(N(C)C)c2ccc(I)cc2c1=O
InChIInChI=1S/C16H19IN2O3/c1-4-5-8-22-16(21)13-10-19(18(2)3)14-7-6-11(17)9-12(14)15(13)20/h6-7,9-10H,4-5,8H2,1-3H3
InChIKeyTUNHTELSZMMTBA-UHFFFAOYSA-N
XLogP2.76
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.24
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-iodo-1-(3-methoxypropyl)-4-oxoquinoline-3-carboxylate
CID 59415779
ethyl 6-[3-(cyclopropylamino)propyl]-1-(dimethylamino)-4-oxoquinoline-3-carboxylate
CID 68582786
ethyl 1-[(2R)-1-hydroxybutan-2-yl]-6-iodo-4-oxoquinoline-3-carboxylate
CID 59415853
bis(2-butoxyethyl) 4-iodobenzene-1,2-dicarboxylate
CID 125479234
(2,2,2-trifluoroacetyl) 6-[2-(2-aminoethoxy)ethylsulfanyl]-1-(dimethylamino)-4-oxoquinoline-3-carboxylate
CID 87505522
ethyl 6-iodo-4-oxo-1-piperidin-3-ylquinoline-3-carboxylate
CID 59416049
ethyl 6-iodo-4-oxo-1-[[(3R)-piperidin-3-yl]methyl]quinoline-3-carboxylate
CID 59415796
1-(dimethylamino)-6-[4-(3-hydroxypropoxy)butyl]-4-oxoquinoline-3-carboxylic acid
CID 71193577
ethyl 6-iodo-1-[[(3R)-1-methylpiperidin-3-yl]methyl]-4-oxoquinoline-3-carboxylate
CID 59416158
dibutyl 2,3-dibutoxybenzene-1,4-dicarboxylate
CID 90075553
butyl 1,6-dimethylindole-3-carboxylate
CID 135059388
dibutyl benzene-1,2-dicarboxylate
CID 69108201

Frequently Asked Questions

What is the IUPAC name of butyl 1-(dimethylamino)-6-iodo-4-oxoquinoline-3-carboxylate?
The IUPAC name of butyl 1-(dimethylamino)-6-iodo-4-oxoquinoline-3-carboxylate (CID 21192562) is butyl 1-(dimethylamino)-6-iodo-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for butyl 1-(dimethylamino)-6-iodo-4-oxoquinoline-3-carboxylate?
The canonical SMILES for butyl 1-(dimethylamino)-6-iodo-4-oxoquinoline-3-carboxylate is CCCCOC(=O)c1cn(N(C)C)c2ccc(I)cc2c1=O.
What is the InChIKey of butyl 1-(dimethylamino)-6-iodo-4-oxoquinoline-3-carboxylate?
The InChIKey is TUNHTELSZMMTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19IN2O3/c1-4-5-8-22-16(21)13-10-19(18(2)3)14-7-6-11(17)9-12(14)15(13)20/h6-7,9-10H,4-5,8H2,1-3H3.
What are the key properties of butyl 1-(dimethylamino)-6-iodo-4-oxoquinoline-3-carboxylate?
butyl 1-(dimethylamino)-6-iodo-4-oxoquinoline-3-carboxylate has a molecular weight of 414.24 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-(dimethylamino)-6-iodo-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 21192562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).