N-(diaminomethylidene)-2-[3-(ethoxymethoxy)phenyl]quinoline-4-carboxamide

C20H20N4O3 — CID 19955653

IUPACN-(diaminomethylidene)-2-[3-(ethoxymethoxy)phenyl]quinoline-4-carboxamide
SMILESCCOCOc1cccc(-c2cc(C(=O)N=C(N)N)c3ccccc3n2)c1
InChIInChI=1S/C20H20N4O3/c1-2-26-12-27-14-7-5-6-13(10-14)18-11-16(19(25)24-20(21)22)15-8-3-4-9-17(15)23-18/h3-11H,2,12H2,1H3,(H4,21,22,24,25)
InChIKeyMCNPOEMLFPJHBY-UHFFFAOYSA-N
MW364.41 g/mol
LogP2.69
Rot. Bonds6

About N-(diaminomethylidene)-2-[3-(ethoxymethoxy)phenyl]quinoline-4-carboxamide

N-(diaminomethylidene)-2-[3-(ethoxymethoxy)phenyl]quinoline-4-carboxamide (PubChem CID 19955653) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-[3-(ethoxymethoxy)phenyl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-[3-(ethoxymethoxy)phenyl]quinoline-4-carboxamide
PubChem CID19955653
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC NameN-(diaminomethylidene)-2-[3-(ethoxymethoxy)phenyl]quinoline-4-carboxamide
SMILESCCOCOc1cccc(-c2cc(C(=O)N=C(N)N)c3ccccc3n2)c1
InChIInChI=1S/C20H20N4O3/c1-2-26-12-27-14-7-5-6-13(10-14)18-11-16(19(25)24-20(21)22)15-8-3-4-9-17(15)23-18/h3-11H,2,12H2,1H3,(H4,21,22,24,25)
InChIKeyMCNPOEMLFPJHBY-UHFFFAOYSA-N
XLogP2.69
TPSA112.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(diaminomethylidene)-7-ethoxy-2-phenylquinoline-4-carboxamide
CID 54075171
N-(diaminomethylidene)-2-[3-(3,3-dimethylbutan-2-yl)phenyl]quinoline-4-carboxamide
CID 19955997
2-(4-bromophenyl)-N-(diaminomethylidene)quinoline-4-carboxamide
CID 19955905
2-(3-butoxyphenyl)quinoline-4-carbohydrazide
CID 3492380
N-(diaminomethylidene)-2-[4-(2,2-dimethylbutyl)phenyl]quinoline-4-carboxamide
CID 22372954
2-(3-cyclohexylphenyl)-N-(diaminomethylidene)quinoline-4-carboxamide
CID 19955732
1-[[2-(3-butoxyphenyl)quinoline-4-carbonyl]amino]-1-ethylthiourea
CID 22301212
N-(diaminomethylidene)-2-(3,4-dimethylphenyl)quinoline-4-carboxamide;methanesulfonic acid
CID 23204013
2-(3-ethoxyphenyl)-N-pyridin-2-ylquinoline-4-carboxamide
CID 1011517
2-(2-butan-2-ylphenyl)-N-(diaminomethylidene)quinoline-4-carboxamide
CID 19955934
(3,5-dimethylpiperidin-1-yl)-[2-(3-ethoxyphenyl)quinolin-4-yl]methanone
CID 2887233
[(3S,5S)-3,5-dimethylpiperidin-1-yl]-[2-(3-ethoxyphenyl)quinolin-4-yl]methanone
CID 1223536

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-2-[3-(ethoxymethoxy)phenyl]quinoline-4-carboxamide?
The IUPAC name of N-(diaminomethylidene)-2-[3-(ethoxymethoxy)phenyl]quinoline-4-carboxamide (CID 19955653) is N-(diaminomethylidene)-2-[3-(ethoxymethoxy)phenyl]quinoline-4-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-2-[3-(ethoxymethoxy)phenyl]quinoline-4-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-2-[3-(ethoxymethoxy)phenyl]quinoline-4-carboxamide is CCOCOc1cccc(-c2cc(C(=O)N=C(N)N)c3ccccc3n2)c1.
What is the InChIKey of N-(diaminomethylidene)-2-[3-(ethoxymethoxy)phenyl]quinoline-4-carboxamide?
The InChIKey is MCNPOEMLFPJHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-2-26-12-27-14-7-5-6-13(10-14)18-11-16(19(25)24-20(21)22)15-8-3-4-9-17(15)23-18/h3-11H,2,12H2,1H3,(H4,21,22,24,25).
What are the key properties of N-(diaminomethylidene)-2-[3-(ethoxymethoxy)phenyl]quinoline-4-carboxamide?
N-(diaminomethylidene)-2-[3-(ethoxymethoxy)phenyl]quinoline-4-carboxamide has a molecular weight of 364.41 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-[3-(ethoxymethoxy)phenyl]quinoline-4-carboxamide is sourced from PubChem (CID 19955653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).