2-(3-butoxyphenyl)-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]quinoline-4-carboxamide

C30H31N3O5 — CID 6873333

IUPAC2-(3-butoxyphenyl)-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]quinoline-4-carboxamide
SMILESCCCCOc1cccc(-c2cc(C(=O)N/N=C/c3ccc(OC)c(OC)c3OC)c3ccccc3n2)c1
InChIInChI=1S/C30H31N3O5/c1-5-6-16-38-22-11-9-10-20(17-22)26-18-24(23-12-7-8-13-25(23)32-26)30(34)33-31-19-21-14-15-27(35-2)29(37-4)28(21)36-3/h7-15,17-19H,5-6,16H2,1-4H3,(H,33,34)/b31-19+
InChIKeySIUICTPPCVTFLT-ZCTHSVRISA-N
MW513.59 g/mol
LogP5.87
Rot. Bonds11

About 2-(3-butoxyphenyl)-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]quinoline-4-carboxamide

2-(3-butoxyphenyl)-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]quinoline-4-carboxamide (PubChem CID 6873333) has the molecular formula C30H31N3O5 and a molecular weight of 513.59 g/mol. Its IUPAC name is 2-(3-butoxyphenyl)-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(3-butoxyphenyl)-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]quinoline-4-carboxamide
PubChem CID6873333
Molecular FormulaC30H31N3O5
Molecular Weight513.59 g/mol
Exact Mass513.23
IUPAC Name2-(3-butoxyphenyl)-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]quinoline-4-carboxamide
SMILESCCCCOc1cccc(-c2cc(C(=O)N/N=C/c3ccc(OC)c(OC)c3OC)c3ccccc3n2)c1
InChIInChI=1S/C30H31N3O5/c1-5-6-16-38-22-11-9-10-20(17-22)26-18-24(23-12-7-8-13-25(23)32-26)30(34)33-31-19-21-14-15-27(35-2)29(37-4)28(21)36-3/h7-15,17-19H,5-6,16H2,1-4H3,(H,33,34)/b31-19+
InChIKeySIUICTPPCVTFLT-ZCTHSVRISA-N
XLogP5.87
TPSA91.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.59
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(4-butoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126049590
2-(3-butoxyphenyl)quinoline-4-carbohydrazide
CID 3492380
N-[(2,3-dimethoxyphenyl)methylideneamino]-2-(4-fluorophenyl)quinoline-4-carboxamide
CID 3897385
2-phenyl-N-[(4-propoxyphenyl)methylideneamino]quinoline-4-carboxamide
CID 4504169
2-(5-chlorothiophen-2-yl)-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]quinoline-4-carboxamide
CID 6034382
2-(4-butoxyphenyl)-N-[(E)-pyridin-4-ylmethylideneamino]quinoline-4-carboxamide
CID 6873482
N-[(E)-(4-methoxy-2-methylphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126053693
N-[(Z)-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126040006
N-[(3-methoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 4504168
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(3-methylphenyl)quinoline-4-carboxamide
CID 6873433
2-(3-ethoxyphenyl)-N-[(E)-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylideneamino]quinoline-4-carboxamide
CID 6873346
2-(3-ethoxyphenyl)-N-[(3-methylthiophen-2-yl)methylideneamino]quinoline-4-carboxamide
CID 1012318

Frequently Asked Questions

What is the IUPAC name of 2-(3-butoxyphenyl)-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]quinoline-4-carboxamide?
The IUPAC name of 2-(3-butoxyphenyl)-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]quinoline-4-carboxamide (CID 6873333) is 2-(3-butoxyphenyl)-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]quinoline-4-carboxamide.
What is the SMILES notation for 2-(3-butoxyphenyl)-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]quinoline-4-carboxamide?
The canonical SMILES for 2-(3-butoxyphenyl)-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]quinoline-4-carboxamide is CCCCOc1cccc(-c2cc(C(=O)N/N=C/c3ccc(OC)c(OC)c3OC)c3ccccc3n2)c1.
What is the InChIKey of 2-(3-butoxyphenyl)-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]quinoline-4-carboxamide?
The InChIKey is SIUICTPPCVTFLT-ZCTHSVRISA-N. The full InChI is InChI=1S/C30H31N3O5/c1-5-6-16-38-22-11-9-10-20(17-22)26-18-24(23-12-7-8-13-25(23)32-26)30(34)33-31-19-21-14-15-27(35-2)29(37-4)28(21)36-3/h7-15,17-19H,5-6,16H2,1-4H3,(H,33,34)/b31-19+.
What are the key properties of 2-(3-butoxyphenyl)-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]quinoline-4-carboxamide?
2-(3-butoxyphenyl)-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]quinoline-4-carboxamide has a molecular weight of 513.59 g/mol, XLogP of 5.87, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butoxyphenyl)-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]quinoline-4-carboxamide is sourced from PubChem (CID 6873333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).