4-[2-(aminomethyl)-3-(azidomethyl)anilino]-6,7-diethoxyquinoline-3-carboxamide

C22H25N7O3 — CID 174510827

IUPAC4-[2-(aminomethyl)-3-(azidomethyl)anilino]-6,7-diethoxyquinoline-3-carboxamide
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3cccc(CN=[N+]=[N-])c3CN)c2cc1OCC
InChIInChI=1S/C22H25N7O3/c1-3-31-19-8-14-18(9-20(19)32-4-2)26-12-16(22(24)30)21(14)28-17-7-5-6-13(11-27-29-25)15(17)10-23/h5-9,12H,3-4,10-11,23H2,1-2H3,(H2,24,30)(H,26,28)
InChIKeyDGXWOZBSRXCFJJ-UHFFFAOYSA-N
MW435.49 g/mol
LogP4.14
Rot. Bonds10

About 4-[2-(aminomethyl)-3-(azidomethyl)anilino]-6,7-diethoxyquinoline-3-carboxamide

4-[2-(aminomethyl)-3-(azidomethyl)anilino]-6,7-diethoxyquinoline-3-carboxamide (PubChem CID 174510827) has the molecular formula C22H25N7O3 and a molecular weight of 435.49 g/mol. Its IUPAC name is 4-[2-(aminomethyl)-3-(azidomethyl)anilino]-6,7-diethoxyquinoline-3-carboxamide.

Molecular Properties

Compound Name4-[2-(aminomethyl)-3-(azidomethyl)anilino]-6,7-diethoxyquinoline-3-carboxamide
PubChem CID174510827
Molecular FormulaC22H25N7O3
Molecular Weight435.49 g/mol
Exact Mass435.20
IUPAC Name4-[2-(aminomethyl)-3-(azidomethyl)anilino]-6,7-diethoxyquinoline-3-carboxamide
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3cccc(CN=[N+]=[N-])c3CN)c2cc1OCC
InChIInChI=1S/C22H25N7O3/c1-3-31-19-8-14-18(9-20(19)32-4-2)26-12-16(22(24)30)21(14)28-17-7-5-6-13(11-27-29-25)15(17)10-23/h5-9,12H,3-4,10-11,23H2,1-2H3,(H2,24,30)(H,26,28)
InChIKeyDGXWOZBSRXCFJJ-UHFFFAOYSA-N
XLogP4.14
TPSA161.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 4-[2-(aminomethyl)-3-(azidomethyl)anilino]-6,7-diethoxyquinoline-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-(aminomethyl)-2-methylanilino]-6,7-diethoxyquinoline-3-carboxamide
CID 11581983
4-[2-(aminomethyl)-3-(imidazol-1-ylmethyl)anilino]-6,7-diethoxyquinoline-3-carboxamide
CID 174510845
6,7-diethoxy-4-[2-ethyl-3-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]anilino]quinoline-3-carboxamide
CID 87747077
4-[3-[[[(2S)-2-aminopentanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide
CID 69236334
6,7-diethoxy-4-[2-ethyl-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]anilino]quinoline-3-carboxamide
CID 174524743
(3S)-3-amino-4-[[3-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-2-ethylphenyl]methylamino]-4-oxobutanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 87881435
4-[3-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 87747825
4-[3-[[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 159653069
6,7-diethoxy-4-[2-ethyl-3-[[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]anilino]quinoline-3-carboxamide
CID 87746328
6,7-diethoxy-4-[2-ethyl-3-[(2-hydroxyethylamino)methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[(1-hydroxypropan-2-ylamino)methyl]anilino]quinoline-3-carboxamide
CID 87881425
7-(3-aminopropoxy)-4-(2-ethylanilino)-6-methoxyquinoline-3-carboxamide
CID 10178758
6,7-diethoxy-4-[2-ethyl-3-[[[(3R)-piperidine-3-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 87748288

Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)-3-(azidomethyl)anilino]-6,7-diethoxyquinoline-3-carboxamide?
The IUPAC name of 4-[2-(aminomethyl)-3-(azidomethyl)anilino]-6,7-diethoxyquinoline-3-carboxamide (CID 174510827) is 4-[2-(aminomethyl)-3-(azidomethyl)anilino]-6,7-diethoxyquinoline-3-carboxamide.
What is the SMILES notation for 4-[2-(aminomethyl)-3-(azidomethyl)anilino]-6,7-diethoxyquinoline-3-carboxamide?
The canonical SMILES for 4-[2-(aminomethyl)-3-(azidomethyl)anilino]-6,7-diethoxyquinoline-3-carboxamide is CCOc1cc2ncc(C(N)=O)c(Nc3cccc(CN=[N+]=[N-])c3CN)c2cc1OCC.
What is the InChIKey of 4-[2-(aminomethyl)-3-(azidomethyl)anilino]-6,7-diethoxyquinoline-3-carboxamide?
The InChIKey is DGXWOZBSRXCFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O3/c1-3-31-19-8-14-18(9-20(19)32-4-2)26-12-16(22(24)30)21(14)28-17-7-5-6-13(11-27-29-25)15(17)10-23/h5-9,12H,3-4,10-11,23H2,1-2H3,(H2,24,30)(H,26,28).
What are the key properties of 4-[2-(aminomethyl)-3-(azidomethyl)anilino]-6,7-diethoxyquinoline-3-carboxamide?
4-[2-(aminomethyl)-3-(azidomethyl)anilino]-6,7-diethoxyquinoline-3-carboxamide has a molecular weight of 435.49 g/mol, XLogP of 4.14, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)-3-(azidomethyl)anilino]-6,7-diethoxyquinoline-3-carboxamide is sourced from PubChem (CID 174510827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).