N-[3-[cyclohexyl(methyl)amino]propyl]-2-(2,4-dimethoxyanilino)quinoline-4-carboxamide

C28H36N4O3 — CID 15990816

IUPACN-[3-[cyclohexyl(methyl)amino]propyl]-2-(2,4-dimethoxyanilino)quinoline-4-carboxamide
SMILESCOc1ccc(Nc2cc(C(=O)NCCCN(C)C3CCCCC3)c3ccccc3n2)c(OC)c1
InChIInChI=1S/C28H36N4O3/c1-32(20-10-5-4-6-11-20)17-9-16-29-28(33)23-19-27(30-24-13-8-7-12-22(23)24)31-25-15-14-21(34-2)18-26(25)35-3/h7-8,12-15,18-20H,4-6,9-11,16-17H2,1-3H3,(H,29,33)(H,30,31)
InChIKeySASASNHHBSXROE-UHFFFAOYSA-N
MW476.62 g/mol
LogP5.38
Rot. Bonds10

About N-[3-[cyclohexyl(methyl)amino]propyl]-2-(2,4-dimethoxyanilino)quinoline-4-carboxamide

N-[3-[cyclohexyl(methyl)amino]propyl]-2-(2,4-dimethoxyanilino)quinoline-4-carboxamide (PubChem CID 15990816) has the molecular formula C28H36N4O3 and a molecular weight of 476.62 g/mol. Its IUPAC name is N-[3-[cyclohexyl(methyl)amino]propyl]-2-(2,4-dimethoxyanilino)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[3-[cyclohexyl(methyl)amino]propyl]-2-(2,4-dimethoxyanilino)quinoline-4-carboxamide
PubChem CID15990816
Molecular FormulaC28H36N4O3
Molecular Weight476.62 g/mol
Exact Mass476.28
IUPAC NameN-[3-[cyclohexyl(methyl)amino]propyl]-2-(2,4-dimethoxyanilino)quinoline-4-carboxamide
SMILESCOc1ccc(Nc2cc(C(=O)NCCCN(C)C3CCCCC3)c3ccccc3n2)c(OC)c1
InChIInChI=1S/C28H36N4O3/c1-32(20-10-5-4-6-11-20)17-9-16-29-28(33)23-19-27(30-24-13-8-7-12-22(23)24)31-25-15-14-21(34-2)18-26(25)35-3/h7-8,12-15,18-20H,4-6,9-11,16-17H2,1-3H3,(H,29,33)(H,30,31)
InChIKeySASASNHHBSXROE-UHFFFAOYSA-N
XLogP5.38
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[cyclohexyl(methyl)amino]propyl]-2-(2-methoxyanilino)quinoline-4-carboxamide
CID 15990959
2-[3-[cyclohexyl(methyl)amino]propylamino]quinoline-4-carboxylic acid
CID 50805947
2-(2,4-dimethoxyanilino)quinoline-4-carboxylate
CID 5070932
N-[3-[bis(2-methylpropyl)amino]propyl]-2-(2-methoxyanilino)quinoline-4-carboxamide
CID 122175018
N-[2-[benzyl(methyl)amino]ethyl]-2-(2-methoxyanilino)quinoline-4-carboxamide
CID 20854638
2-(2,5-dimethoxyanilino)-N-(oxolan-2-ylmethyl)quinoline-4-carboxamide
CID 122175007
N-[5-[cyclohexyl(methyl)amino]pentyl]-2-methoxybenzamide
CID 110443900
N-(2,2-dimethoxyethyl)-2-[2-(1-hydroxyethyl)-4-methoxyanilino]quinoline-4-carboxamide
CID 70343441
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyanilino)quinoline-4-carboxamide
CID 20854384
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(2-methoxyanilino)quinoline-4-carboxamide
CID 92660908
2-(2,4-dimethoxyphenyl)-N-heptylquinoline-4-carboxamide
CID 4565614
2-(4-methoxyanilino)-N-(3-morpholin-4-ylpropyl)quinoline-4-carboxamide
CID 24793582

Frequently Asked Questions

What is the IUPAC name of N-[3-[cyclohexyl(methyl)amino]propyl]-2-(2,4-dimethoxyanilino)quinoline-4-carboxamide?
The IUPAC name of N-[3-[cyclohexyl(methyl)amino]propyl]-2-(2,4-dimethoxyanilino)quinoline-4-carboxamide (CID 15990816) is N-[3-[cyclohexyl(methyl)amino]propyl]-2-(2,4-dimethoxyanilino)quinoline-4-carboxamide.
What is the SMILES notation for N-[3-[cyclohexyl(methyl)amino]propyl]-2-(2,4-dimethoxyanilino)quinoline-4-carboxamide?
The canonical SMILES for N-[3-[cyclohexyl(methyl)amino]propyl]-2-(2,4-dimethoxyanilino)quinoline-4-carboxamide is COc1ccc(Nc2cc(C(=O)NCCCN(C)C3CCCCC3)c3ccccc3n2)c(OC)c1.
What is the InChIKey of N-[3-[cyclohexyl(methyl)amino]propyl]-2-(2,4-dimethoxyanilino)quinoline-4-carboxamide?
The InChIKey is SASASNHHBSXROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O3/c1-32(20-10-5-4-6-11-20)17-9-16-29-28(33)23-19-27(30-24-13-8-7-12-22(23)24)31-25-15-14-21(34-2)18-26(25)35-3/h7-8,12-15,18-20H,4-6,9-11,16-17H2,1-3H3,(H,29,33)(H,30,31).
What are the key properties of N-[3-[cyclohexyl(methyl)amino]propyl]-2-(2,4-dimethoxyanilino)quinoline-4-carboxamide?
N-[3-[cyclohexyl(methyl)amino]propyl]-2-(2,4-dimethoxyanilino)quinoline-4-carboxamide has a molecular weight of 476.62 g/mol, XLogP of 5.38, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[cyclohexyl(methyl)amino]propyl]-2-(2,4-dimethoxyanilino)quinoline-4-carboxamide is sourced from PubChem (CID 15990816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).