2-[[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]methylideneamino]guanidine

C17H19N5O4 — CID 168593053

IUPAC2-[[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]methylideneamino]guanidine
SMILESCOc1ccc(C=NN=C(N)N)cc1COc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C17H19N5O4/c1-11-3-5-16(14(7-11)22(23)24)26-10-13-8-12(4-6-15(13)25-2)9-20-21-17(18)19/h3-9H,10H2,1-2H3,(H4,18,19,21)
InChIKeyBZCYXSQCRZGRQL-UHFFFAOYSA-N
MW357.37 g/mol
LogP2.10
Rot. Bonds7

About 2-[[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]methylideneamino]guanidine

2-[[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]methylideneamino]guanidine (PubChem CID 168593053) has the molecular formula C17H19N5O4 and a molecular weight of 357.37 g/mol. Its IUPAC name is 2-[[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]methylideneamino]guanidine.

Molecular Properties

Compound Name2-[[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]methylideneamino]guanidine
PubChem CID168593053
Molecular FormulaC17H19N5O4
Molecular Weight357.37 g/mol
Exact Mass357.14
IUPAC Name2-[[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]methylideneamino]guanidine
SMILESCOc1ccc(C=NN=C(N)N)cc1COc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C17H19N5O4/c1-11-3-5-16(14(7-11)22(23)24)26-10-13-8-12(4-6-15(13)25-2)9-20-21-17(18)19/h3-9H,10H2,1-2H3,(H4,18,19,21)
InChIKeyBZCYXSQCRZGRQL-UHFFFAOYSA-N
XLogP2.10
TPSA138.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

2-[[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]guanidine
CID 168593046
2-[[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]methylideneamino]guanidine
CID 168593056
2-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]guanidine;hydrochloride
CID 118705656
2-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]guanidine
CID 110539913
[3-methoxy-4-[(4-methyl-2-nitrophenyl)methoxy]phenyl]methylidenehydrazine
CID 168531006
2-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]guanidine
CID 4654556
2-[(E)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]guanidine
CID 17387507
2-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylideneamino]guanidine
CID 168590615
2-[[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]guanidine
CID 168590464
ethyl 2-[2-[2-[[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623571
2-[(Z)-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]guanidine
CID 110535319
2-[[4-methoxy-3-[(4-methylphenyl)sulfanylmethyl]phenyl]methylideneamino]guanidine
CID 168590601

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]methylideneamino]guanidine?
The IUPAC name of 2-[[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]methylideneamino]guanidine (CID 168593053) is 2-[[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]methylideneamino]guanidine.
What is the SMILES notation for 2-[[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]methylideneamino]guanidine?
The canonical SMILES for 2-[[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]methylideneamino]guanidine is COc1ccc(C=NN=C(N)N)cc1COc1ccc(C)cc1[N+](=O)[O-].
What is the InChIKey of 2-[[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]methylideneamino]guanidine?
The InChIKey is BZCYXSQCRZGRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O4/c1-11-3-5-16(14(7-11)22(23)24)26-10-13-8-12(4-6-15(13)25-2)9-20-21-17(18)19/h3-9H,10H2,1-2H3,(H4,18,19,21).
What are the key properties of 2-[[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]methylideneamino]guanidine?
2-[[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]methylideneamino]guanidine has a molecular weight of 357.37 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]methylideneamino]guanidine is sourced from PubChem (CID 168593053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).