N-[(Z)-[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylideneamino]-3,5-dimethoxybenzamide

C22H21N3O6 — CID 6109411

IUPACN-[(Z)-[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylideneamino]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)N/N=C\c2ccc(-c3cc(C)c(C)c([N+](=O)[O-])c3)o2)c1
InChIInChI=1S/C22H21N3O6/c1-13-7-15(10-20(14(13)2)25(27)28)21-6-5-17(31-21)12-23-24-22(26)16-8-18(29-3)11-19(9-16)30-4/h5-12H,1-4H3,(H,24,26)/b23-12-
InChIKeyZJRZOXSVZAUQOJ-FMCGGJTJSA-N
MW423.43 g/mol
LogP4.25
Rot. Bonds7

About N-[(Z)-[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylideneamino]-3,5-dimethoxybenzamide

N-[(Z)-[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylideneamino]-3,5-dimethoxybenzamide (PubChem CID 6109411) has the molecular formula C22H21N3O6 and a molecular weight of 423.43 g/mol. Its IUPAC name is N-[(Z)-[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylideneamino]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(Z)-[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylideneamino]-3,5-dimethoxybenzamide
PubChem CID6109411
Molecular FormulaC22H21N3O6
Molecular Weight423.43 g/mol
Exact Mass423.14
IUPAC NameN-[(Z)-[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylideneamino]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)N/N=C\c2ccc(-c3cc(C)c(C)c([N+](=O)[O-])c3)o2)c1
InChIInChI=1S/C22H21N3O6/c1-13-7-15(10-20(14(13)2)25(27)28)21-6-5-17(31-21)12-23-24-22(26)16-8-18(29-3)11-19(9-16)30-4/h5-12H,1-4H3,(H,24,26)/b23-12-
InChIKeyZJRZOXSVZAUQOJ-FMCGGJTJSA-N
XLogP4.25
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[[5-(4-fluoro-3-nitrophenyl)furan-2-yl]methylideneamino]-3,5-dimethoxybenzamide
CID 4589073
N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-3,5-dimethoxybenzamide
CID 6078144
N-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-4-methylbenzamide
CID 6005479
N-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-3,5-dimethoxybenzamide
CID 3461046
N-[(Z)-[5-(4-fluoro-2-nitrophenyl)furan-2-yl]methylideneamino]-4-methoxybenzamide
CID 126152303
N-[(E)-[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylideneamino]pyridin-4-amine
CID 21208953
4-bromo-N-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 126338945
N-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 50883784
4-chloro-3-[5-[[(3,5-dimethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 3487088
N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-4-nitrobenzamide
CID 1041488
2-hydroxy-4-methoxy-N-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 126395548
4-acetamido-N-[(Z)-[5-(4-fluoro-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 6309382

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylideneamino]-3,5-dimethoxybenzamide?
The IUPAC name of N-[(Z)-[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylideneamino]-3,5-dimethoxybenzamide (CID 6109411) is N-[(Z)-[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylideneamino]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[(Z)-[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylideneamino]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[(Z)-[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylideneamino]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)N/N=C\c2ccc(-c3cc(C)c(C)c([N+](=O)[O-])c3)o2)c1.
What is the InChIKey of N-[(Z)-[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylideneamino]-3,5-dimethoxybenzamide?
The InChIKey is ZJRZOXSVZAUQOJ-FMCGGJTJSA-N. The full InChI is InChI=1S/C22H21N3O6/c1-13-7-15(10-20(14(13)2)25(27)28)21-6-5-17(31-21)12-23-24-22(26)16-8-18(29-3)11-19(9-16)30-4/h5-12H,1-4H3,(H,24,26)/b23-12-.
What are the key properties of N-[(Z)-[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylideneamino]-3,5-dimethoxybenzamide?
N-[(Z)-[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylideneamino]-3,5-dimethoxybenzamide has a molecular weight of 423.43 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylideneamino]-3,5-dimethoxybenzamide is sourced from PubChem (CID 6109411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).