N-(2,2-dimethoxyethyl)-2-(4-methoxyanilino)quinoline-4-carboxamide

C21H23N3O4 — CID 46253310

IUPACN-(2,2-dimethoxyethyl)-2-(4-methoxyanilino)quinoline-4-carboxamide
SMILESCOc1ccc(Nc2cc(C(=O)NCC(OC)OC)c3ccccc3n2)cc1
InChIInChI=1S/C21H23N3O4/c1-26-15-10-8-14(9-11-15)23-19-12-17(16-6-4-5-7-18(16)24-19)21(25)22-13-20(27-2)28-3/h4-12,20H,13H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyJMABKVRPVVDZMU-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.34
Rot. Bonds8

About N-(2,2-dimethoxyethyl)-2-(4-methoxyanilino)quinoline-4-carboxamide

N-(2,2-dimethoxyethyl)-2-(4-methoxyanilino)quinoline-4-carboxamide (PubChem CID 46253310) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-2-(4-methoxyanilino)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-2-(4-methoxyanilino)quinoline-4-carboxamide
PubChem CID46253310
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC NameN-(2,2-dimethoxyethyl)-2-(4-methoxyanilino)quinoline-4-carboxamide
SMILESCOc1ccc(Nc2cc(C(=O)NCC(OC)OC)c3ccccc3n2)cc1
InChIInChI=1S/C21H23N3O4/c1-26-15-10-8-14(9-11-15)23-19-12-17(16-6-4-5-7-18(16)24-19)21(25)22-13-20(27-2)28-3/h4-12,20H,13H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyJMABKVRPVVDZMU-UHFFFAOYSA-N
XLogP3.34
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(2,2-dimethoxyethyl)-2-[2-(1-hydroxyethyl)-4-methoxyanilino]quinoline-4-carboxamide
CID 70343441
N-[(4-chlorophenyl)methyl]-2-(4-methoxyanilino)quinoline-4-carboxamide
CID 20854379
2-(4-methoxyanilino)-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide
CID 126458298
2-(4-methoxyanilino)-N-[2-(4-methylphenyl)ethyl]quinoline-4-carboxamide
CID 20854390
N'-(2-chloroacetyl)-2-(4-methoxyanilino)quinoline-4-carbohydrazide
CID 14892420
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyanilino)quinoline-4-carboxamide
CID 20854384
2-(4-methoxyanilino)-N-(3-morpholin-4-ylpropyl)quinoline-4-carboxamide
CID 24793582
2-(3,4-dimethoxyanilino)-N-(2-phenylethyl)quinoline-4-carboxamide
CID 15990753
2-(2-chlorophenyl)sulfanyl-N-(2,2-dimethoxyethyl)quinoline-4-carboxamide
CID 4249988
2-(4-methoxyphenyl)-N-[(2R)-2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]propyl]quinoline-4-carboxamide
CID 2165480
N-propyl-2-[4-(trifluoromethyl)anilino]quinoline-4-carboxamide
CID 117079660
2-(3,4-dimethoxyanilino)quinoline-4-carboxylic acid
CID 5076484

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-2-(4-methoxyanilino)quinoline-4-carboxamide?
The IUPAC name of N-(2,2-dimethoxyethyl)-2-(4-methoxyanilino)quinoline-4-carboxamide (CID 46253310) is N-(2,2-dimethoxyethyl)-2-(4-methoxyanilino)quinoline-4-carboxamide.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-2-(4-methoxyanilino)quinoline-4-carboxamide?
The canonical SMILES for N-(2,2-dimethoxyethyl)-2-(4-methoxyanilino)quinoline-4-carboxamide is COc1ccc(Nc2cc(C(=O)NCC(OC)OC)c3ccccc3n2)cc1.
What is the InChIKey of N-(2,2-dimethoxyethyl)-2-(4-methoxyanilino)quinoline-4-carboxamide?
The InChIKey is JMABKVRPVVDZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-26-15-10-8-14(9-11-15)23-19-12-17(16-6-4-5-7-18(16)24-19)21(25)22-13-20(27-2)28-3/h4-12,20H,13H2,1-3H3,(H,22,25)(H,23,24).
What are the key properties of N-(2,2-dimethoxyethyl)-2-(4-methoxyanilino)quinoline-4-carboxamide?
N-(2,2-dimethoxyethyl)-2-(4-methoxyanilino)quinoline-4-carboxamide has a molecular weight of 381.43 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-2-(4-methoxyanilino)quinoline-4-carboxamide is sourced from PubChem (CID 46253310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).