N-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-1-methyl-2-oxopyridine-3-carboxamide

C19H22N4O6 — CID 110523513

IUPACN-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-1-methyl-2-oxopyridine-3-carboxamide
SMILESCCCCOc1c(OC)cc(/C=N\NC(=O)c2cccn(C)c2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C19H22N4O6/c1-4-5-9-29-17-15(23(26)27)10-13(11-16(17)28-3)12-20-21-18(24)14-7-6-8-22(2)19(14)25/h6-8,10-12H,4-5,9H2,1-3H3,(H,21,24)/b20-12-
InChIKeyURCRFEIPXFSKBI-NDENLUEZSA-N
MW402.41 g/mol
LogP2.24
Rot. Bonds9

About N-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-1-methyl-2-oxopyridine-3-carboxamide

N-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-1-methyl-2-oxopyridine-3-carboxamide (PubChem CID 110523513) has the molecular formula C19H22N4O6 and a molecular weight of 402.41 g/mol. Its IUPAC name is N-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-1-methyl-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-1-methyl-2-oxopyridine-3-carboxamide
PubChem CID110523513
Molecular FormulaC19H22N4O6
Molecular Weight402.41 g/mol
Exact Mass402.15
IUPAC NameN-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-1-methyl-2-oxopyridine-3-carboxamide
SMILESCCCCOc1c(OC)cc(/C=N\NC(=O)c2cccn(C)c2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C19H22N4O6/c1-4-5-9-29-17-15(23(26)27)10-13(11-16(17)28-3)12-20-21-18(24)14-7-6-8-22(2)19(14)25/h6-8,10-12H,4-5,9H2,1-3H3,(H,21,24)/b20-12-
InChIKeyURCRFEIPXFSKBI-NDENLUEZSA-N
XLogP2.24
TPSA125.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-hydroxybenzamide
CID 110509500
N-[(Z)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-1-methyl-2-oxopyridine-3-carboxamide
CID 110523495
N-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 110515301
N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-1-methyl-2-oxopyridine-3-carboxamide
CID 110523579
N-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-1-methyl-2-oxopyridine-3-carboxamide
CID 110523466
N-[(E)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-2-methoxybenzamide
CID 110505855
N-[(E)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]pentanamide
CID 110506861
1-methyl-2-oxo-N-[(Z)-(4-pentoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 110523605
1-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-ethylthiourea
CID 110508698
N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 110506734
1-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(3-chlorophenyl)urea
CID 110531249
N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methoxyaniline
CID 110508970

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-1-methyl-2-oxopyridine-3-carboxamide?
The IUPAC name of N-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-1-methyl-2-oxopyridine-3-carboxamide (CID 110523513) is N-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-1-methyl-2-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-1-methyl-2-oxopyridine-3-carboxamide?
The canonical SMILES for N-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-1-methyl-2-oxopyridine-3-carboxamide is CCCCOc1c(OC)cc(/C=N\NC(=O)c2cccn(C)c2=O)cc1[N+](=O)[O-].
What is the InChIKey of N-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-1-methyl-2-oxopyridine-3-carboxamide?
The InChIKey is URCRFEIPXFSKBI-NDENLUEZSA-N. The full InChI is InChI=1S/C19H22N4O6/c1-4-5-9-29-17-15(23(26)27)10-13(11-16(17)28-3)12-20-21-18(24)14-7-6-8-22(2)19(14)25/h6-8,10-12H,4-5,9H2,1-3H3,(H,21,24)/b20-12-.
What are the key properties of N-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-1-methyl-2-oxopyridine-3-carboxamide?
N-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-1-methyl-2-oxopyridine-3-carboxamide has a molecular weight of 402.41 g/mol, XLogP of 2.24, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-1-methyl-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 110523513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).