4-[3-[[2-(2-chlorophenyl)ethylamino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;4-[3-[[2-(4-chlorophenyl)ethylamino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide

C62H70Cl2N8O6 — CID 87881419

IUPAC4-[3-[[2-(2-chlorophenyl)ethylamino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;4-[3-[[2-(4-chlorophenyl)ethylamino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNCCc4ccc(Cl)cc4)c3CC)c2cc1OCC.CCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNCCc4ccccc4Cl)c3CC)c2cc1OCC
InChIInChI=1S/2C31H35ClN4O3/c1-4-22-21(18-34-15-14-20-10-7-8-12-25(20)32)11-9-13-26(22)36-30-23-16-28(38-5-2)29(39-6-3)17-27(23)35-19-24(30)31(33)37;1-4-23-21(18-34-15-14-20-10-12-22(32)13-11-20)8-7-9-26(23)36-30-24-16-28(38-5-2)29(39-6-3)17-27(24)35-19-25(30)31(33)37/h2*7-13,16-17,19,34H,4-6,14-15,18H2,1-3H3,(H2,33,37)(H,35,36)
InChIKeyBFEOSHPFCMSITA-UHFFFAOYSA-N
MW1094.20 g/mol
LogP12.85
Rot. Bonds26

About 4-[3-[[2-(2-chlorophenyl)ethylamino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;4-[3-[[2-(4-chlorophenyl)ethylamino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide

4-[3-[[2-(2-chlorophenyl)ethylamino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;4-[3-[[2-(4-chlorophenyl)ethylamino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide (PubChem CID 87881419) has the molecular formula C62H70Cl2N8O6 and a molecular weight of 1094.20 g/mol. Its IUPAC name is 4-[3-[[2-(2-chlorophenyl)ethylamino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;4-[3-[[2-(4-chlorophenyl)ethylamino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide.

Molecular Properties

Compound Name4-[3-[[2-(2-chlorophenyl)ethylamino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;4-[3-[[2-(4-chlorophenyl)ethylamino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide
PubChem CID87881419
Molecular FormulaC62H70Cl2N8O6
Molecular Weight1094.20 g/mol
Exact Mass1092.48
IUPAC Name4-[3-[[2-(2-chlorophenyl)ethylamino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;4-[3-[[2-(4-chlorophenyl)ethylamino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNCCc4ccc(Cl)cc4)c3CC)c2cc1OCC.CCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNCCc4ccccc4Cl)c3CC)c2cc1OCC
InChIInChI=1S/2C31H35ClN4O3/c1-4-22-21(18-34-15-14-20-10-7-8-12-25(20)32)11-9-13-26(22)36-30-23-16-28(38-5-2)29(39-6-3)17-27(23)35-19-24(30)31(33)37;1-4-23-21(18-34-15-14-20-10-12-22(32)13-11-20)8-7-9-26(23)36-30-24-16-28(38-5-2)29(39-6-3)17-27(24)35-19-25(30)31(33)37/h2*7-13,16-17,19,34H,4-6,14-15,18H2,1-3H3,(H2,33,37)(H,35,36)
InChIKeyBFEOSHPFCMSITA-UHFFFAOYSA-N
XLogP12.85
TPSA197.00 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001094.20
LogP ≤ 512.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[3-[[2-(2-chlorophenyl)ethylamino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;4-[3-[[2-(4-chlorophenyl)ethylamino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-(2-chlorophenyl)ethylamino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;4-[3-[[2-(4-chlorophenyl)ethylamino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide?
The IUPAC name of 4-[3-[[2-(2-chlorophenyl)ethylamino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;4-[3-[[2-(4-chlorophenyl)ethylamino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide (CID 87881419) is 4-[3-[[2-(2-chlorophenyl)ethylamino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;4-[3-[[2-(4-chlorophenyl)ethylamino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide.
What is the SMILES notation for 4-[3-[[2-(2-chlorophenyl)ethylamino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;4-[3-[[2-(4-chlorophenyl)ethylamino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide?
The canonical SMILES for 4-[3-[[2-(2-chlorophenyl)ethylamino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;4-[3-[[2-(4-chlorophenyl)ethylamino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide is CCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNCCc4ccc(Cl)cc4)c3CC)c2cc1OCC.CCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNCCc4ccccc4Cl)c3CC)c2cc1OCC.
What is the InChIKey of 4-[3-[[2-(2-chlorophenyl)ethylamino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;4-[3-[[2-(4-chlorophenyl)ethylamino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide?
The InChIKey is BFEOSHPFCMSITA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H35ClN4O3/c1-4-22-21(18-34-15-14-20-10-7-8-12-25(20)32)11-9-13-26(22)36-30-23-16-28(38-5-2)29(39-6-3)17-27(23)35-19-24(30)31(33)37;1-4-23-21(18-34-15-14-20-10-12-22(32)13-11-20)8-7-9-26(23)36-30-24-16-28(38-5-2)29(39-6-3)17-27(24)35-19-25(30)31(33)37/h2*7-13,16-17,19,34H,4-6,14-15,18H2,1-3H3,(H2,33,37)(H,35,36).
What are the key properties of 4-[3-[[2-(2-chlorophenyl)ethylamino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;4-[3-[[2-(4-chlorophenyl)ethylamino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide?
4-[3-[[2-(2-chlorophenyl)ethylamino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;4-[3-[[2-(4-chlorophenyl)ethylamino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide has a molecular weight of 1094.20 g/mol, XLogP of 12.85, 26 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-(2-chlorophenyl)ethylamino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;4-[3-[[2-(4-chlorophenyl)ethylamino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide is sourced from PubChem (CID 87881419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).