4-chloro-N-[[2-(6,8-dimethoxyquinolin-4-yl)-1-pyridin-2-ylethylidene]amino]butanamide

C22H23ClN4O3 — CID 90827470

IUPAC4-chloro-N-[[2-(6,8-dimethoxyquinolin-4-yl)-1-pyridin-2-ylethylidene]amino]butanamide
SMILESCOc1cc(OC)c2nccc(CC(=NNC(=O)CCCCl)c3ccccn3)c2c1
InChIInChI=1S/C22H23ClN4O3/c1-29-16-13-17-15(8-11-25-22(17)20(14-16)30-2)12-19(18-6-3-4-10-24-18)26-27-21(28)7-5-9-23/h3-4,6,8,10-11,13-14H,5,7,9,12H2,1-2H3,(H,27,28)
InChIKeyHOVXWKUKZMWAJK-UHFFFAOYSA-N
MW426.90 g/mol
LogP3.73
Rot. Bonds9

About 4-chloro-N-[[2-(6,8-dimethoxyquinolin-4-yl)-1-pyridin-2-ylethylidene]amino]butanamide

4-chloro-N-[[2-(6,8-dimethoxyquinolin-4-yl)-1-pyridin-2-ylethylidene]amino]butanamide (PubChem CID 90827470) has the molecular formula C22H23ClN4O3 and a molecular weight of 426.90 g/mol. Its IUPAC name is 4-chloro-N-[[2-(6,8-dimethoxyquinolin-4-yl)-1-pyridin-2-ylethylidene]amino]butanamide.

Molecular Properties

Compound Name4-chloro-N-[[2-(6,8-dimethoxyquinolin-4-yl)-1-pyridin-2-ylethylidene]amino]butanamide
PubChem CID90827470
Molecular FormulaC22H23ClN4O3
Molecular Weight426.90 g/mol
Exact Mass426.15
IUPAC Name4-chloro-N-[[2-(6,8-dimethoxyquinolin-4-yl)-1-pyridin-2-ylethylidene]amino]butanamide
SMILESCOc1cc(OC)c2nccc(CC(=NNC(=O)CCCCl)c3ccccn3)c2c1
InChIInChI=1S/C22H23ClN4O3/c1-29-16-13-17-15(8-11-25-22(17)20(14-16)30-2)12-19(18-6-3-4-10-24-18)26-27-21(28)7-5-9-23/h3-4,6,8,10-11,13-14H,5,7,9,12H2,1-2H3,(H,27,28)
InChIKeyHOVXWKUKZMWAJK-UHFFFAOYSA-N
XLogP3.73
TPSA85.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

4-chloro-N-[(1-quinolin-2-yl-2-quinolin-4-ylethylidene)amino]butanamide
CID 91513196
N,N'-bis(1-pyridin-2-ylethylideneamino)pentanediamide
CID 4258546
[2-(7-methoxyquinolin-4-yl)-1-pyridin-2-ylethylidene]hydrazine
CID 73012661
4-(2,4-dichlorophenoxy)-N-(1-pyridin-2-ylethylideneamino)butanamide
CID 4276592
3,5-dimethoxy-N-[(Z)-1-pyridin-2-ylethylideneamino]benzamide
CID 9461008
1-pyridin-2-yl-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 94921510
(E)-1-pyridin-2-yl-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 57498470
N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]pyridine-2-carboxamide
CID 6866321
N'-[4-(4-methoxyphenoxy)butanoyl]pyridine-2-carbohydrazide
CID 9332515
N-[1-(2,5-dimethoxyphenyl)ethylideneamino]pyridine-2-carboxamide
CID 5238816
N-[(3,5-dimethoxyphenyl)methyl]pyridine-2-carboxamide
CID 47024016
N-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]pyridine-2-carboxamide
CID 135399898

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[2-(6,8-dimethoxyquinolin-4-yl)-1-pyridin-2-ylethylidene]amino]butanamide?
The IUPAC name of 4-chloro-N-[[2-(6,8-dimethoxyquinolin-4-yl)-1-pyridin-2-ylethylidene]amino]butanamide (CID 90827470) is 4-chloro-N-[[2-(6,8-dimethoxyquinolin-4-yl)-1-pyridin-2-ylethylidene]amino]butanamide.
What is the SMILES notation for 4-chloro-N-[[2-(6,8-dimethoxyquinolin-4-yl)-1-pyridin-2-ylethylidene]amino]butanamide?
The canonical SMILES for 4-chloro-N-[[2-(6,8-dimethoxyquinolin-4-yl)-1-pyridin-2-ylethylidene]amino]butanamide is COc1cc(OC)c2nccc(CC(=NNC(=O)CCCCl)c3ccccn3)c2c1.
What is the InChIKey of 4-chloro-N-[[2-(6,8-dimethoxyquinolin-4-yl)-1-pyridin-2-ylethylidene]amino]butanamide?
The InChIKey is HOVXWKUKZMWAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3/c1-29-16-13-17-15(8-11-25-22(17)20(14-16)30-2)12-19(18-6-3-4-10-24-18)26-27-21(28)7-5-9-23/h3-4,6,8,10-11,13-14H,5,7,9,12H2,1-2H3,(H,27,28).
What are the key properties of 4-chloro-N-[[2-(6,8-dimethoxyquinolin-4-yl)-1-pyridin-2-ylethylidene]amino]butanamide?
4-chloro-N-[[2-(6,8-dimethoxyquinolin-4-yl)-1-pyridin-2-ylethylidene]amino]butanamide has a molecular weight of 426.90 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[2-(6,8-dimethoxyquinolin-4-yl)-1-pyridin-2-ylethylidene]amino]butanamide is sourced from PubChem (CID 90827470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).