4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-(2-cyanoethyl)-7-methoxyquinoline-6-carboxamide

C23H22ClN5O4 — CID 16718953

IUPAC4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-(2-cyanoethyl)-7-methoxyquinoline-6-carboxamide
SMILESCCNC(=O)Nc1ccc(Oc2ccnc3cc(OC)c(C(=O)NCCC#N)cc23)cc1Cl
InChIInChI=1S/C23H22ClN5O4/c1-3-26-23(31)29-18-6-5-14(11-17(18)24)33-20-7-10-27-19-13-21(32-2)16(12-15(19)20)22(30)28-9-4-8-25/h5-7,10-13H,3-4,9H2,1-2H3,(H,28,30)(H2,26,29,31)
InChIKeyLUYMILYJAJJQPZ-UHFFFAOYSA-N
MW467.91 g/mol
LogP4.47
Rot. Bonds8

About 4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-(2-cyanoethyl)-7-methoxyquinoline-6-carboxamide

4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-(2-cyanoethyl)-7-methoxyquinoline-6-carboxamide (PubChem CID 16718953) has the molecular formula C23H22ClN5O4 and a molecular weight of 467.91 g/mol. Its IUPAC name is 4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-(2-cyanoethyl)-7-methoxyquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-(2-cyanoethyl)-7-methoxyquinoline-6-carboxamide
PubChem CID16718953
Molecular FormulaC23H22ClN5O4
Molecular Weight467.91 g/mol
Exact Mass467.14
IUPAC Name4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-(2-cyanoethyl)-7-methoxyquinoline-6-carboxamide
SMILESCCNC(=O)Nc1ccc(Oc2ccnc3cc(OC)c(C(=O)NCCC#N)cc23)cc1Cl
InChIInChI=1S/C23H22ClN5O4/c1-3-26-23(31)29-18-6-5-14(11-17(18)24)33-20-7-10-27-19-13-21(32-2)16(12-15(19)20)22(30)28-9-4-8-25/h5-7,10-13H,3-4,9H2,1-2H3,(H,28,30)(H2,26,29,31)
InChIKeyLUYMILYJAJJQPZ-UHFFFAOYSA-N
XLogP4.47
TPSA125.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.91
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-(2-cyanoethyl)-7-methoxyquinoline-6-carboxamide with MolForge

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Related Compounds

4-[3-chloro-4-(methylcarbamoylamino)phenoxy]-N-(2-ethoxyethyl)-7-methoxyquinoline-6-carboxamide
CID 11612547
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxy-N-(2-methoxyethyl)quinoline-6-carboxamide
CID 11540329
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-N-ethyl-7-(2-methoxyethoxy)quinoline-6-carboxamide
CID 22936717
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-N-(3-hydroxypropyl)-7-methoxyquinoline-6-carboxamide
CID 22936850
4-(4-amino-3-chlorophenoxy)-N-ethyl-7-methoxyquinoline-6-carboxamide
CID 89363479
1-[2-chloro-4-[6-cyano-7-(oxiran-2-ylmethoxy)quinolin-4-yl]oxyphenyl]-3-ethylurea
CID 22936258
4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxy-N-(2-methoxyethyl)quinoline-6-carboxamide
CID 142410632
[2-chloro-4-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]carbamic acid
CID 155172684
4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-ethyl-7-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]quinoline-6-carboxamide
CID 67201972
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxy-N-(2-piperidin-1-ylethyl)quinoline-6-carboxamide
CID 58931180
4-[4-(carbamothioylamino)-3-chlorophenoxy]-N-hydroxy-7-methoxyquinoline-6-carboxamide
CID 145166681
[2-chloro-4-(7-methoxy-6-methoxycarbonylquinolin-4-yl)oxyphenyl]carbamic acid
CID 68668429

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-(2-cyanoethyl)-7-methoxyquinoline-6-carboxamide?
The IUPAC name of 4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-(2-cyanoethyl)-7-methoxyquinoline-6-carboxamide (CID 16718953) is 4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-(2-cyanoethyl)-7-methoxyquinoline-6-carboxamide.
What is the SMILES notation for 4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-(2-cyanoethyl)-7-methoxyquinoline-6-carboxamide?
The canonical SMILES for 4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-(2-cyanoethyl)-7-methoxyquinoline-6-carboxamide is CCNC(=O)Nc1ccc(Oc2ccnc3cc(OC)c(C(=O)NCCC#N)cc23)cc1Cl.
What is the InChIKey of 4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-(2-cyanoethyl)-7-methoxyquinoline-6-carboxamide?
The InChIKey is LUYMILYJAJJQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O4/c1-3-26-23(31)29-18-6-5-14(11-17(18)24)33-20-7-10-27-19-13-21(32-2)16(12-15(19)20)22(30)28-9-4-8-25/h5-7,10-13H,3-4,9H2,1-2H3,(H,28,30)(H2,26,29,31).
What are the key properties of 4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-(2-cyanoethyl)-7-methoxyquinoline-6-carboxamide?
4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-(2-cyanoethyl)-7-methoxyquinoline-6-carboxamide has a molecular weight of 467.91 g/mol, XLogP of 4.47, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-(2-cyanoethyl)-7-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 16718953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).