[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 6-chloro-2-methylquinoline-3-carboxylate

C22H22ClN3O3 — CID 55477485

IUPAC[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 6-chloro-2-methylquinoline-3-carboxylate
SMILESCc1nc2ccc(Cl)cc2cc1C(=O)OC(C)C(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C22H22ClN3O3/c1-13-19(12-15-11-16(23)5-10-20(15)24-13)22(28)29-14(2)21(27)25-17-6-8-18(9-7-17)26(3)4/h5-12,14H,1-4H3,(H,25,27)
InChIKeyFGOBFQQDFPPRAG-UHFFFAOYSA-N
MW411.89 g/mol
LogP4.45
Rot. Bonds5

About [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 6-chloro-2-methylquinoline-3-carboxylate

[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 6-chloro-2-methylquinoline-3-carboxylate (PubChem CID 55477485) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 6-chloro-2-methylquinoline-3-carboxylate.

Molecular Properties

Compound Name[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 6-chloro-2-methylquinoline-3-carboxylate
PubChem CID55477485
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC Name[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 6-chloro-2-methylquinoline-3-carboxylate
SMILESCc1nc2ccc(Cl)cc2cc1C(=O)OC(C)C(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C22H22ClN3O3/c1-13-19(12-15-11-16(23)5-10-20(15)24-13)22(28)29-14(2)21(27)25-17-6-8-18(9-7-17)26(3)4/h5-12,14H,1-4H3,(H,25,27)
InChIKeyFGOBFQQDFPPRAG-UHFFFAOYSA-N
XLogP4.45
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 6-chloro-2-methylquinoline-3-carboxylate
CID 55477374
[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 6-chloro-2-methylquinoline-3-carboxylate
CID 55540819
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 2518750
[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 55308654
[1-(4-chloroanilino)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate
CID 6914942
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 7365903
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8620465
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 7-fluoro-2-methylquinoline-3-carboxylate
CID 42927586
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 7864414
4-O-[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 55308126
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(dimethylamino)benzoate
CID 8534023
[(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-fluorobenzoate
CID 2523892

Frequently Asked Questions

What is the IUPAC name of [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 6-chloro-2-methylquinoline-3-carboxylate?
The IUPAC name of [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 6-chloro-2-methylquinoline-3-carboxylate (CID 55477485) is [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 6-chloro-2-methylquinoline-3-carboxylate.
What is the SMILES notation for [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 6-chloro-2-methylquinoline-3-carboxylate?
The canonical SMILES for [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 6-chloro-2-methylquinoline-3-carboxylate is Cc1nc2ccc(Cl)cc2cc1C(=O)OC(C)C(=O)Nc1ccc(N(C)C)cc1.
What is the InChIKey of [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 6-chloro-2-methylquinoline-3-carboxylate?
The InChIKey is FGOBFQQDFPPRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c1-13-19(12-15-11-16(23)5-10-20(15)24-13)22(28)29-14(2)21(27)25-17-6-8-18(9-7-17)26(3)4/h5-12,14H,1-4H3,(H,25,27).
What are the key properties of [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 6-chloro-2-methylquinoline-3-carboxylate?
[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 6-chloro-2-methylquinoline-3-carboxylate has a molecular weight of 411.89 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 6-chloro-2-methylquinoline-3-carboxylate is sourced from PubChem (CID 55477485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).