2-[(E)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]guanidine

C18H21ClN4O2 — CID 17387507

IUPAC2-[(E)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]guanidine
SMILESCOc1ccc(/C=N/N=C(N)N)cc1COc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C18H21ClN4O2/c1-11-6-15(7-12(2)17(11)19)25-10-14-8-13(4-5-16(14)24-3)9-22-23-18(20)21/h4-9H,10H2,1-3H3,(H4,20,21,23)/b22-9+
InChIKeyUYKBTSXGZNZSSZ-LSFURLLWSA-N
MW360.85 g/mol
LogP3.15
Rot. Bonds6

About 2-[(E)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]guanidine

2-[(E)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]guanidine (PubChem CID 17387507) has the molecular formula C18H21ClN4O2 and a molecular weight of 360.85 g/mol. Its IUPAC name is 2-[(E)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]guanidine.

Molecular Properties

Compound Name2-[(E)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]guanidine
PubChem CID17387507
Molecular FormulaC18H21ClN4O2
Molecular Weight360.85 g/mol
Exact Mass360.14
IUPAC Name2-[(E)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]guanidine
SMILESCOc1ccc(/C=N/N=C(N)N)cc1COc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C18H21ClN4O2/c1-11-6-15(7-12(2)17(11)19)25-10-14-8-13(4-5-16(14)24-3)9-22-23-18(20)21/h4-9H,10H2,1-3H3,(H4,20,21,23)/b22-9+
InChIKeyUYKBTSXGZNZSSZ-LSFURLLWSA-N
XLogP3.15
TPSA95.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]guanidine
CID 4654556
2-[[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]methylideneamino]guanidine
CID 168593056
2-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylideneamino]guanidine
CID 168590615
2-[[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]guanidine
CID 168593046
N-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-4-hydroxybenzamide
CID 4040779
2-[[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]guanidine
CID 168592710
N-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3,4,5-trihydroxybenzamide
CID 3582011
N-[(Z)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-2-hydroxybenzamide
CID 6160205
2-[[3-[(dimethylamino)methyl]-4-methoxyphenyl]methylideneamino]guanidine
CID 168592187
2-[[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]methylideneamino]guanidine
CID 168593053
2-[(E)-[3-[5-[5-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenoxy]pentoxy]-4-methoxyphenyl]methylideneamino]guanidine
CID 21195025
5-[(5-bromo-2-methoxyphenyl)methoxy]-2-chloro-1,3-dimethylbenzene
CID 63458388

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]guanidine?
The IUPAC name of 2-[(E)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]guanidine (CID 17387507) is 2-[(E)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]guanidine.
What is the SMILES notation for 2-[(E)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]guanidine?
The canonical SMILES for 2-[(E)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]guanidine is COc1ccc(/C=N/N=C(N)N)cc1COc1cc(C)c(Cl)c(C)c1.
What is the InChIKey of 2-[(E)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]guanidine?
The InChIKey is UYKBTSXGZNZSSZ-LSFURLLWSA-N. The full InChI is InChI=1S/C18H21ClN4O2/c1-11-6-15(7-12(2)17(11)19)25-10-14-8-13(4-5-16(14)24-3)9-22-23-18(20)21/h4-9H,10H2,1-3H3,(H4,20,21,23)/b22-9+.
What are the key properties of 2-[(E)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]guanidine?
2-[(E)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]guanidine has a molecular weight of 360.85 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]guanidine is sourced from PubChem (CID 17387507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).