2-[[3-[(dimethylamino)methyl]-4-methoxyphenyl]methylideneamino]guanidine

C12H19N5O — CID 168592187

IUPAC2-[[3-[(dimethylamino)methyl]-4-methoxyphenyl]methylideneamino]guanidine
SMILESCOc1ccc(C=NN=C(N)N)cc1CN(C)C
InChIInChI=1S/C12H19N5O/c1-17(2)8-10-6-9(4-5-11(10)18-3)7-15-16-12(13)14/h4-7H,8H2,1-3H3,(H4,13,14,16)
InChIKeyUHPIIQVXZPNRHX-UHFFFAOYSA-N
MW249.32 g/mol
LogP0.36
Rot. Bonds5

About 2-[[3-[(dimethylamino)methyl]-4-methoxyphenyl]methylideneamino]guanidine

2-[[3-[(dimethylamino)methyl]-4-methoxyphenyl]methylideneamino]guanidine (PubChem CID 168592187) has the molecular formula C12H19N5O and a molecular weight of 249.32 g/mol. Its IUPAC name is 2-[[3-[(dimethylamino)methyl]-4-methoxyphenyl]methylideneamino]guanidine.

Molecular Properties

Compound Name2-[[3-[(dimethylamino)methyl]-4-methoxyphenyl]methylideneamino]guanidine
PubChem CID168592187
Molecular FormulaC12H19N5O
Molecular Weight249.32 g/mol
Exact Mass249.16
IUPAC Name2-[[3-[(dimethylamino)methyl]-4-methoxyphenyl]methylideneamino]guanidine
SMILESCOc1ccc(C=NN=C(N)N)cc1CN(C)C
InChIInChI=1S/C12H19N5O/c1-17(2)8-10-6-9(4-5-11(10)18-3)7-15-16-12(13)14/h4-7H,8H2,1-3H3,(H4,13,14,16)
InChIKeyUHPIIQVXZPNRHX-UHFFFAOYSA-N
XLogP0.36
TPSA89.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 50.36
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-[(dimethylamino)methyl]-4-hydroxy-5-methoxyphenyl]methylideneamino]guanidine
CID 168591125
2-[(3-ethoxy-4-methoxyphenyl)methylideneamino]guanidine
CID 2716681
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-[(4-methylphenyl)sulfanylmethyl]phenyl]methylideneamino]guanidine
CID 168590601
2-[(E)-[3-[5-[5-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenoxy]pentoxy]-4-methoxyphenyl]methylideneamino]guanidine
CID 21195025
2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]guanidine
CID 135460252
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-fluoro-3-methoxyphenyl)methylideneamino]guanidine
CID 168592573
2-[(E)-[4-methoxy-3-(trifluoromethyl)phenyl]methylideneamino]guanidine
CID 87880684
[4-[(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenyl] 2-methylpropanoate
CID 168590735

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(dimethylamino)methyl]-4-methoxyphenyl]methylideneamino]guanidine?
The IUPAC name of 2-[[3-[(dimethylamino)methyl]-4-methoxyphenyl]methylideneamino]guanidine (CID 168592187) is 2-[[3-[(dimethylamino)methyl]-4-methoxyphenyl]methylideneamino]guanidine.
What is the SMILES notation for 2-[[3-[(dimethylamino)methyl]-4-methoxyphenyl]methylideneamino]guanidine?
The canonical SMILES for 2-[[3-[(dimethylamino)methyl]-4-methoxyphenyl]methylideneamino]guanidine is COc1ccc(C=NN=C(N)N)cc1CN(C)C.
What is the InChIKey of 2-[[3-[(dimethylamino)methyl]-4-methoxyphenyl]methylideneamino]guanidine?
The InChIKey is UHPIIQVXZPNRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O/c1-17(2)8-10-6-9(4-5-11(10)18-3)7-15-16-12(13)14/h4-7H,8H2,1-3H3,(H4,13,14,16).
What are the key properties of 2-[[3-[(dimethylamino)methyl]-4-methoxyphenyl]methylideneamino]guanidine?
2-[[3-[(dimethylamino)methyl]-4-methoxyphenyl]methylideneamino]guanidine has a molecular weight of 249.32 g/mol, XLogP of 0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(dimethylamino)methyl]-4-methoxyphenyl]methylideneamino]guanidine is sourced from PubChem (CID 168592187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).