N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]pyridine-4-carboxamide;hydrate

C17H22N4O3 — CID 139202887

IUPACN-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]pyridine-4-carboxamide;hydrate
SMILESCCN(CC)c1ccc(/C=N/NC(=O)c2ccncc2)c(O)c1.O
InChIInChI=1S/C17H20N4O2.H2O/c1-3-21(4-2)15-6-5-14(16(22)11-15)12-19-20-17(23)13-7-9-18-10-8-13;/h5-12,22H,3-4H2,1-2H3,(H,20,23);1H2/b19-12+;
InChIKeyTXMODIQCWHAGDJ-NNTHFVATSA-N
MW330.39 g/mol
LogP1.57
Rot. Bonds6

About N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]pyridine-4-carboxamide;hydrate

N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]pyridine-4-carboxamide;hydrate (PubChem CID 139202887) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]pyridine-4-carboxamide;hydrate.

Molecular Properties

Compound NameN-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]pyridine-4-carboxamide;hydrate
PubChem CID139202887
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC NameN-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]pyridine-4-carboxamide;hydrate
SMILESCCN(CC)c1ccc(/C=N/NC(=O)c2ccncc2)c(O)c1.O
InChIInChI=1S/C17H20N4O2.H2O/c1-3-21(4-2)15-6-5-14(16(22)11-15)12-19-20-17(23)13-7-9-18-10-8-13;/h5-12,22H,3-4H2,1-2H3,(H,20,23);1H2/b19-12+;
InChIKeyTXMODIQCWHAGDJ-NNTHFVATSA-N
XLogP1.57
TPSA109.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-4-fluorobenzamide
CID 135642474
N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3,5-dihydroxybenzamide
CID 135472599
5-bromo-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]pyridine-3-carboxamide
CID 135643232
N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-4-methylsulfonylbenzamide
CID 155812617
3-acetamido-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]benzamide
CID 137122867
N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(dimethylamino)benzamide
CID 135982653
N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3,5-dimethoxybenzamide
CID 135614851
4-(butanoylamino)-N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]benzamide
CID 3370614
N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]pyridine-2-carboxamide
CID 847592
2-cyano-N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide
CID 2315436
N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3H-benzimidazole-5-carboxamide
CID 135781530
N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-carboxamide
CID 136803227

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]pyridine-4-carboxamide;hydrate?
The IUPAC name of N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]pyridine-4-carboxamide;hydrate (CID 139202887) is N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]pyridine-4-carboxamide;hydrate.
What is the SMILES notation for N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]pyridine-4-carboxamide;hydrate?
The canonical SMILES for N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]pyridine-4-carboxamide;hydrate is CCN(CC)c1ccc(/C=N/NC(=O)c2ccncc2)c(O)c1.O.
What is the InChIKey of N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]pyridine-4-carboxamide;hydrate?
The InChIKey is TXMODIQCWHAGDJ-NNTHFVATSA-N. The full InChI is InChI=1S/C17H20N4O2.H2O/c1-3-21(4-2)15-6-5-14(16(22)11-15)12-19-20-17(23)13-7-9-18-10-8-13;/h5-12,22H,3-4H2,1-2H3,(H,20,23);1H2/b19-12+;.
What are the key properties of N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]pyridine-4-carboxamide;hydrate?
N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]pyridine-4-carboxamide;hydrate has a molecular weight of 330.39 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]pyridine-4-carboxamide;hydrate is sourced from PubChem (CID 139202887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).