N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-benzimidazol-2-amine

C23H21N5O4 — CID 110514842

IUPACN-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-benzimidazol-2-amine
SMILESCOc1cc(/C=N\Nc2nc3ccccc3[nH]2)cc([N+](=O)[O-])c1OCc1ccc(C)cc1
InChIInChI=1S/C23H21N5O4/c1-15-7-9-16(10-8-15)14-32-22-20(28(29)30)11-17(12-21(22)31-2)13-24-27-23-25-18-5-3-4-6-19(18)26-23/h3-13H,14H2,1-2H3,(H2,25,26,27)/b24-13-
InChIKeyATRWWLRLDBZZAG-CFRMEGHHSA-N
MW431.45 g/mol
LogP4.81
Rot. Bonds8

About N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-benzimidazol-2-amine

N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-benzimidazol-2-amine (PubChem CID 110514842) has the molecular formula C23H21N5O4 and a molecular weight of 431.45 g/mol. Its IUPAC name is N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-benzimidazol-2-amine
PubChem CID110514842
Molecular FormulaC23H21N5O4
Molecular Weight431.45 g/mol
Exact Mass431.16
IUPAC NameN-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-benzimidazol-2-amine
SMILESCOc1cc(/C=N\Nc2nc3ccccc3[nH]2)cc([N+](=O)[O-])c1OCc1ccc(C)cc1
InChIInChI=1S/C23H21N5O4/c1-15-7-9-16(10-8-15)14-32-22-20(28(29)30)11-17(12-21(22)31-2)13-24-27-23-25-18-5-3-4-6-19(18)26-23/h3-13H,14H2,1-2H3,(H2,25,26,27)/b24-13-
InChIKeyATRWWLRLDBZZAG-CFRMEGHHSA-N
XLogP4.81
TPSA114.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 54.81
H-Bond Donors ≤ 52
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-[(Z)-[3-methoxy-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-6-methyl-1H-benzimidazol-2-amine
CID 110511895
N-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 110514854
4-methoxy-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]aniline
CID 110508966
4-chloro-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]aniline
CID 110506111
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1H-benzimidazol-2-amine
CID 126056124
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-3-(trifluoromethyl)aniline
CID 110841633
N-[(Z)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-6-methyl-1H-benzimidazol-2-amine
CID 110511910
N-[(E)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-benzimidazol-2-amine;hydrochloride
CID 163325616
N-[(Z)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]-4,5-dimethyl-1,3-thiazol-2-amine
CID 110531698
N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 6031272
3-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3550200
N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 6031902

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-benzimidazol-2-amine?
The IUPAC name of N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-benzimidazol-2-amine (CID 110514842) is N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-benzimidazol-2-amine.
What is the SMILES notation for N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-benzimidazol-2-amine?
The canonical SMILES for N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-benzimidazol-2-amine is COc1cc(/C=N\Nc2nc3ccccc3[nH]2)cc([N+](=O)[O-])c1OCc1ccc(C)cc1.
What is the InChIKey of N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-benzimidazol-2-amine?
The InChIKey is ATRWWLRLDBZZAG-CFRMEGHHSA-N. The full InChI is InChI=1S/C23H21N5O4/c1-15-7-9-16(10-8-15)14-32-22-20(28(29)30)11-17(12-21(22)31-2)13-24-27-23-25-18-5-3-4-6-19(18)26-23/h3-13H,14H2,1-2H3,(H2,25,26,27)/b24-13-.
What are the key properties of N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-benzimidazol-2-amine?
N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-benzimidazol-2-amine has a molecular weight of 431.45 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-benzimidazol-2-amine is sourced from PubChem (CID 110514842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).