N-[3-[bis(2-methylpropyl)amino]propyl]-2-(2-methoxyanilino)quinoline-4-carboxamide

C28H38N4O2 — CID 122175018

IUPACN-[3-[bis(2-methylpropyl)amino]propyl]-2-(2-methoxyanilino)quinoline-4-carboxamide
SMILESCOc1ccccc1Nc1cc(C(=O)NCCCN(CC(C)C)CC(C)C)c2ccccc2n1
InChIInChI=1S/C28H38N4O2/c1-20(2)18-32(19-21(3)4)16-10-15-29-28(33)23-17-27(30-24-12-7-6-11-22(23)24)31-25-13-8-9-14-26(25)34-5/h6-9,11-14,17,20-21H,10,15-16,18-19H2,1-5H3,(H,29,33)(H,30,31)
InChIKeyBJONWAXQRZJXSS-UHFFFAOYSA-N
MW462.64 g/mol
LogP5.72
Rot. Bonds12

About N-[3-[bis(2-methylpropyl)amino]propyl]-2-(2-methoxyanilino)quinoline-4-carboxamide

N-[3-[bis(2-methylpropyl)amino]propyl]-2-(2-methoxyanilino)quinoline-4-carboxamide (PubChem CID 122175018) has the molecular formula C28H38N4O2 and a molecular weight of 462.64 g/mol. Its IUPAC name is N-[3-[bis(2-methylpropyl)amino]propyl]-2-(2-methoxyanilino)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[3-[bis(2-methylpropyl)amino]propyl]-2-(2-methoxyanilino)quinoline-4-carboxamide
PubChem CID122175018
Molecular FormulaC28H38N4O2
Molecular Weight462.64 g/mol
Exact Mass462.30
IUPAC NameN-[3-[bis(2-methylpropyl)amino]propyl]-2-(2-methoxyanilino)quinoline-4-carboxamide
SMILESCOc1ccccc1Nc1cc(C(=O)NCCCN(CC(C)C)CC(C)C)c2ccccc2n1
InChIInChI=1S/C28H38N4O2/c1-20(2)18-32(19-21(3)4)16-10-15-29-28(33)23-17-27(30-24-12-7-6-11-22(23)24)31-25-13-8-9-14-26(25)34-5/h6-9,11-14,17,20-21H,10,15-16,18-19H2,1-5H3,(H,29,33)(H,30,31)
InChIKeyBJONWAXQRZJXSS-UHFFFAOYSA-N
XLogP5.72
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.64
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
N-[2-[benzyl(methyl)amino]ethyl]-2-(2-methoxyanilino)quinoline-4-carboxamide
CID 20854638
N-[3-[cyclohexyl(methyl)amino]propyl]-2-(2,4-dimethoxyanilino)quinoline-4-carboxamide
CID 15990816
N-[3-[bis(2-methylpropyl)amino]propyl]-2-(4-chlorophenyl)sulfanylquinoline-4-carboxamide
CID 4077347
2-[2-[bis(2-methylpropyl)amino]ethylamino]quinoline-4-carboxylic acid
CID 50805962
2-amino-N-(4-methylpentyl)quinoline-4-carboxamide
CID 63002970
N-[2-[bis(2-methylpropyl)amino]ethyl]-2-pyridin-4-ylquinoline-4-carboxamide
CID 4302865
2-(3,4-dimethoxyanilino)-N-(2-phenylethyl)quinoline-4-carboxamide
CID 15990753
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(2-methoxyanilino)quinoline-4-carboxamide
CID 92660908
N-[3-[bis(2-methylpropyl)amino]propyl]-2-hydroxybenzamide
CID 59345613
2-(2-ethylanilino)-N-[3-(N-ethyl-3-methylanilino)propyl]quinoline-4-carboxamide
CID 20854476
N-(3-methylbutyl)-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
CID 35139214

Frequently Asked Questions

What is the IUPAC name of N-[3-[bis(2-methylpropyl)amino]propyl]-2-(2-methoxyanilino)quinoline-4-carboxamide?
The IUPAC name of N-[3-[bis(2-methylpropyl)amino]propyl]-2-(2-methoxyanilino)quinoline-4-carboxamide (CID 122175018) is N-[3-[bis(2-methylpropyl)amino]propyl]-2-(2-methoxyanilino)quinoline-4-carboxamide.
What is the SMILES notation for N-[3-[bis(2-methylpropyl)amino]propyl]-2-(2-methoxyanilino)quinoline-4-carboxamide?
The canonical SMILES for N-[3-[bis(2-methylpropyl)amino]propyl]-2-(2-methoxyanilino)quinoline-4-carboxamide is COc1ccccc1Nc1cc(C(=O)NCCCN(CC(C)C)CC(C)C)c2ccccc2n1.
What is the InChIKey of N-[3-[bis(2-methylpropyl)amino]propyl]-2-(2-methoxyanilino)quinoline-4-carboxamide?
The InChIKey is BJONWAXQRZJXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O2/c1-20(2)18-32(19-21(3)4)16-10-15-29-28(33)23-17-27(30-24-12-7-6-11-22(23)24)31-25-13-8-9-14-26(25)34-5/h6-9,11-14,17,20-21H,10,15-16,18-19H2,1-5H3,(H,29,33)(H,30,31).
What are the key properties of N-[3-[bis(2-methylpropyl)amino]propyl]-2-(2-methoxyanilino)quinoline-4-carboxamide?
N-[3-[bis(2-methylpropyl)amino]propyl]-2-(2-methoxyanilino)quinoline-4-carboxamide has a molecular weight of 462.64 g/mol, XLogP of 5.72, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[bis(2-methylpropyl)amino]propyl]-2-(2-methoxyanilino)quinoline-4-carboxamide is sourced from PubChem (CID 122175018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).