N-(diaminomethylidene)-2-(2-methylphenyl)-6-(3-pentoxypropoxy)quinoline-4-carboxamide

C26H32N4O3 — CID 19955924

IUPACN-(diaminomethylidene)-2-(2-methylphenyl)-6-(3-pentoxypropoxy)quinoline-4-carboxamide
SMILESCCCCCOCCCOc1ccc2nc(-c3ccccc3C)cc(C(=O)N=C(N)N)c2c1
InChIInChI=1S/C26H32N4O3/c1-3-4-7-13-32-14-8-15-33-19-11-12-23-21(16-19)22(25(31)30-26(27)28)17-24(29-23)20-10-6-5-9-18(20)2/h5-6,9-12,16-17H,3-4,7-8,13-15H2,1-2H3,(H4,27,28,30,31)
InChIKeyVRCYALRSIQRGEX-UHFFFAOYSA-N
MW448.57 g/mol
LogP4.60
Rot. Bonds11

About N-(diaminomethylidene)-2-(2-methylphenyl)-6-(3-pentoxypropoxy)quinoline-4-carboxamide

N-(diaminomethylidene)-2-(2-methylphenyl)-6-(3-pentoxypropoxy)quinoline-4-carboxamide (PubChem CID 19955924) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-(2-methylphenyl)-6-(3-pentoxypropoxy)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-(2-methylphenyl)-6-(3-pentoxypropoxy)quinoline-4-carboxamide
PubChem CID19955924
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC NameN-(diaminomethylidene)-2-(2-methylphenyl)-6-(3-pentoxypropoxy)quinoline-4-carboxamide
SMILESCCCCCOCCCOc1ccc2nc(-c3ccccc3C)cc(C(=O)N=C(N)N)c2c1
InChIInChI=1S/C26H32N4O3/c1-3-4-7-13-32-14-8-15-33-19-11-12-23-21(16-19)22(25(31)30-26(27)28)17-24(29-23)20-10-6-5-9-18(20)2/h5-6,9-12,16-17H,3-4,7-8,13-15H2,1-2H3,(H4,27,28,30,31)
InChIKeyVRCYALRSIQRGEX-UHFFFAOYSA-N
XLogP4.60
TPSA112.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2,4-dimethylphenyl)quinoline-4-carboxamide
CID 19955910
N-(diaminomethylidene)-8-hydroxy-2-(2-methylphenyl)quinoline-4-carboxamide
CID 19955827
2-(2-butan-2-ylphenyl)-N-(diaminomethylidene)quinoline-4-carboxamide
CID 19955934
N-(diaminomethylidene)-5,6,8-trimethoxy-2-(2-methylphenyl)quinoline-4-carboxamide
CID 19955638
N-(diaminomethylidene)-2-[3-(ethoxymethoxy)phenyl]quinoline-4-carboxamide
CID 19955653
2-(2-methylphenyl)-N-undecylquinoline-4-carboxamide
CID 4162028
2-(2-chlorophenyl)-N-(diaminomethylidene)quinoline-4-carboxamide;methanesulfonic acid
CID 23204031
6-bromo-2-(2-methylphenyl)quinoline-4-carboxylic acid
CID 3972726
2-[4-(2-butoxyphenyl)-3-methylphenyl]-6-fluoroquinoline-4-carboxylic acid
CID 175339893
N-(diaminomethylidene)-2-[2-(3-methylpentyl)phenyl]quinoline-4-carboxamide
CID 19955955
3-(3-heptoxypropoxy)benzoic acid
CID 63530132

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-2-(2-methylphenyl)-6-(3-pentoxypropoxy)quinoline-4-carboxamide?
The IUPAC name of N-(diaminomethylidene)-2-(2-methylphenyl)-6-(3-pentoxypropoxy)quinoline-4-carboxamide (CID 19955924) is N-(diaminomethylidene)-2-(2-methylphenyl)-6-(3-pentoxypropoxy)quinoline-4-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-2-(2-methylphenyl)-6-(3-pentoxypropoxy)quinoline-4-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-2-(2-methylphenyl)-6-(3-pentoxypropoxy)quinoline-4-carboxamide is CCCCCOCCCOc1ccc2nc(-c3ccccc3C)cc(C(=O)N=C(N)N)c2c1.
What is the InChIKey of N-(diaminomethylidene)-2-(2-methylphenyl)-6-(3-pentoxypropoxy)quinoline-4-carboxamide?
The InChIKey is VRCYALRSIQRGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-3-4-7-13-32-14-8-15-33-19-11-12-23-21(16-19)22(25(31)30-26(27)28)17-24(29-23)20-10-6-5-9-18(20)2/h5-6,9-12,16-17H,3-4,7-8,13-15H2,1-2H3,(H4,27,28,30,31).
What are the key properties of N-(diaminomethylidene)-2-(2-methylphenyl)-6-(3-pentoxypropoxy)quinoline-4-carboxamide?
N-(diaminomethylidene)-2-(2-methylphenyl)-6-(3-pentoxypropoxy)quinoline-4-carboxamide has a molecular weight of 448.57 g/mol, XLogP of 4.60, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-(2-methylphenyl)-6-(3-pentoxypropoxy)quinoline-4-carboxamide is sourced from PubChem (CID 19955924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).