N-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-nitroaniline

C22H21N3O5 — CID 110842185

IUPACN-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-nitroaniline
SMILESCOc1cc(C=NNc2cccc([N+](=O)[O-])c2)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C22H21N3O5/c1-28-20-11-17(14-23-24-18-9-6-10-19(13-18)25(26)27)12-21(29-2)22(20)30-15-16-7-4-3-5-8-16/h3-14,24H,15H2,1-2H3
InChIKeyMXGZFTWEOXVNBV-UHFFFAOYSA-N
MW407.43 g/mol
LogP4.64
Rot. Bonds9

About N-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-nitroaniline

N-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-nitroaniline (PubChem CID 110842185) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is N-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-nitroaniline.

Molecular Properties

Compound NameN-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-nitroaniline
PubChem CID110842185
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC NameN-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-nitroaniline
SMILESCOc1cc(C=NNc2cccc([N+](=O)[O-])c2)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C22H21N3O5/c1-28-20-11-17(14-23-24-18-9-6-10-19(13-18)25(26)27)12-21(29-2)22(20)30-15-16-7-4-3-5-8-16/h3-14,24H,15H2,1-2H3
InChIKeyMXGZFTWEOXVNBV-UHFFFAOYSA-N
XLogP4.64
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 54.64
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-[(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 110841922
N-[(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylidene]hydroxylamine
CID 142496937
N-[(E)-[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]aniline
CID 126087402
N-[(Z)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]-4,5-dimethyl-1,3-thiazol-2-amine
CID 110531698
N-[(Z)-(2-methoxyphenyl)methylideneamino]-3-nitroaniline
CID 6051173
N-[[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-nitroaniline
CID 110842221
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-3-(trifluoromethyl)aniline
CID 110841633
N-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-nitroaniline
CID 96884118
N-[(4-methoxyphenyl)methylideneamino]-3-nitroaniline
CID 3290260
N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-nitroaniline
CID 9077620
N-[(E)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide
CID 110509605
N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline
CID 110504876

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-nitroaniline?
The IUPAC name of N-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-nitroaniline (CID 110842185) is N-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-nitroaniline.
What is the SMILES notation for N-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-nitroaniline?
The canonical SMILES for N-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-nitroaniline is COc1cc(C=NNc2cccc([N+](=O)[O-])c2)cc(OC)c1OCc1ccccc1.
What is the InChIKey of N-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-nitroaniline?
The InChIKey is MXGZFTWEOXVNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-28-20-11-17(14-23-24-18-9-6-10-19(13-18)25(26)27)12-21(29-2)22(20)30-15-16-7-4-3-5-8-16/h3-14,24H,15H2,1-2H3.
What are the key properties of N-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-nitroaniline?
N-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-nitroaniline has a molecular weight of 407.43 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-nitroaniline is sourced from PubChem (CID 110842185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).