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

C27H34N4O2 — CID 15990784

IUPACN-[3-[cyclohexyl(methyl)amino]propyl]-2-(4-methoxyanilino)quinoline-4-carboxamide
SMILESCOc1ccc(Nc2cc(C(=O)NCCCN(C)C3CCCCC3)c3ccccc3n2)cc1
InChIInChI=1S/C27H34N4O2/c1-31(21-9-4-3-5-10-21)18-8-17-28-27(32)24-19-26(30-25-12-7-6-11-23(24)25)29-20-13-15-22(33-2)16-14-20/h6-7,11-16,19,21H,3-5,8-10,17-18H2,1-2H3,(H,28,32)(H,29,30)
InChIKeyFSRSCAYXXWHWIO-UHFFFAOYSA-N
MW446.60 g/mol
LogP5.37
Rot. Bonds9

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

N-[3-[cyclohexyl(methyl)amino]propyl]-2-(4-methoxyanilino)quinoline-4-carboxamide (PubChem CID 15990784) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is N-[3-[cyclohexyl(methyl)amino]propyl]-2-(4-methoxyanilino)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[3-[cyclohexyl(methyl)amino]propyl]-2-(4-methoxyanilino)quinoline-4-carboxamide
PubChem CID15990784
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC NameN-[3-[cyclohexyl(methyl)amino]propyl]-2-(4-methoxyanilino)quinoline-4-carboxamide
SMILESCOc1ccc(Nc2cc(C(=O)NCCCN(C)C3CCCCC3)c3ccccc3n2)cc1
InChIInChI=1S/C27H34N4O2/c1-31(21-9-4-3-5-10-21)18-8-17-28-27(32)24-19-26(30-25-12-7-6-11-23(24)25)29-20-13-15-22(33-2)16-14-20/h6-7,11-16,19,21H,3-5,8-10,17-18H2,1-2H3,(H,28,32)(H,29,30)
InChIKeyFSRSCAYXXWHWIO-UHFFFAOYSA-N
XLogP5.37
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.60
LogP ≤ 55.37
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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Frequently Asked Questions

What is the IUPAC name of N-[3-[cyclohexyl(methyl)amino]propyl]-2-(4-methoxyanilino)quinoline-4-carboxamide?
The IUPAC name of N-[3-[cyclohexyl(methyl)amino]propyl]-2-(4-methoxyanilino)quinoline-4-carboxamide (CID 15990784) is N-[3-[cyclohexyl(methyl)amino]propyl]-2-(4-methoxyanilino)quinoline-4-carboxamide.
What is the SMILES notation for N-[3-[cyclohexyl(methyl)amino]propyl]-2-(4-methoxyanilino)quinoline-4-carboxamide?
The canonical SMILES for N-[3-[cyclohexyl(methyl)amino]propyl]-2-(4-methoxyanilino)quinoline-4-carboxamide is COc1ccc(Nc2cc(C(=O)NCCCN(C)C3CCCCC3)c3ccccc3n2)cc1.
What is the InChIKey of N-[3-[cyclohexyl(methyl)amino]propyl]-2-(4-methoxyanilino)quinoline-4-carboxamide?
The InChIKey is FSRSCAYXXWHWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-31(21-9-4-3-5-10-21)18-8-17-28-27(32)24-19-26(30-25-12-7-6-11-23(24)25)29-20-13-15-22(33-2)16-14-20/h6-7,11-16,19,21H,3-5,8-10,17-18H2,1-2H3,(H,28,32)(H,29,30).
What are the key properties of N-[3-[cyclohexyl(methyl)amino]propyl]-2-(4-methoxyanilino)quinoline-4-carboxamide?
N-[3-[cyclohexyl(methyl)amino]propyl]-2-(4-methoxyanilino)quinoline-4-carboxamide has a molecular weight of 446.60 g/mol, XLogP of 5.37, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[cyclohexyl(methyl)amino]propyl]-2-(4-methoxyanilino)quinoline-4-carboxamide is sourced from PubChem (CID 15990784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).