2-[[3-[(dimethylamino)methyl]-4-hydroxy-5-methoxyphenyl]methylideneamino]guanidine

C12H19N5O2 — CID 168591125

IUPAC2-[[3-[(dimethylamino)methyl]-4-hydroxy-5-methoxyphenyl]methylideneamino]guanidine
SMILESCOc1cc(C=NN=C(N)N)cc(CN(C)C)c1O
InChIInChI=1S/C12H19N5O2/c1-17(2)7-9-4-8(6-15-16-12(13)14)5-10(19-3)11(9)18/h4-6,18H,7H2,1-3H3,(H4,13,14,16)
InChIKeyXTUZXKUYCTYJRR-UHFFFAOYSA-N
MW265.32 g/mol
LogP0.07
Rot. Bonds5

About 2-[[3-[(dimethylamino)methyl]-4-hydroxy-5-methoxyphenyl]methylideneamino]guanidine

2-[[3-[(dimethylamino)methyl]-4-hydroxy-5-methoxyphenyl]methylideneamino]guanidine (PubChem CID 168591125) has the molecular formula C12H19N5O2 and a molecular weight of 265.32 g/mol. Its IUPAC name is 2-[[3-[(dimethylamino)methyl]-4-hydroxy-5-methoxyphenyl]methylideneamino]guanidine.

Molecular Properties

Compound Name2-[[3-[(dimethylamino)methyl]-4-hydroxy-5-methoxyphenyl]methylideneamino]guanidine
PubChem CID168591125
Molecular FormulaC12H19N5O2
Molecular Weight265.32 g/mol
Exact Mass265.15
IUPAC Name2-[[3-[(dimethylamino)methyl]-4-hydroxy-5-methoxyphenyl]methylideneamino]guanidine
SMILESCOc1cc(C=NN=C(N)N)cc(CN(C)C)c1O
InChIInChI=1S/C12H19N5O2/c1-17(2)7-9-4-8(6-15-16-12(13)14)5-10(19-3)11(9)18/h4-6,18H,7H2,1-3H3,(H4,13,14,16)
InChIKeyXTUZXKUYCTYJRR-UHFFFAOYSA-N
XLogP0.07
TPSA109.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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-methoxyphenyl]methylideneamino]guanidine
CID 168592187
2-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]guanidine
CID 2387812
2-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]guanidine
CID 168592929
2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]guanidine
CID 135460252
2-[(2-hydroxy-3,5-dimethoxyphenyl)methylideneamino]guanidine
CID 168590530
2-[(3-ethoxy-4-methoxyphenyl)methylideneamino]guanidine
CID 2716681
2-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]guanidine
CID 9057956
2-[(4-fluoro-3-methoxyphenyl)methylideneamino]guanidine
CID 168592573
2-[(E)-[3-[5-[5-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenoxy]pentoxy]-4-methoxyphenyl]methylideneamino]guanidine
CID 21195025
2-[(dimethylamino)methyl]-6-methoxy-4-prop-2-enylphenol
CID 12032541
2-[(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]guanidine
CID 168592039
2-[[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]guanidine
CID 168592710

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(dimethylamino)methyl]-4-hydroxy-5-methoxyphenyl]methylideneamino]guanidine?
The IUPAC name of 2-[[3-[(dimethylamino)methyl]-4-hydroxy-5-methoxyphenyl]methylideneamino]guanidine (CID 168591125) is 2-[[3-[(dimethylamino)methyl]-4-hydroxy-5-methoxyphenyl]methylideneamino]guanidine.
What is the SMILES notation for 2-[[3-[(dimethylamino)methyl]-4-hydroxy-5-methoxyphenyl]methylideneamino]guanidine?
The canonical SMILES for 2-[[3-[(dimethylamino)methyl]-4-hydroxy-5-methoxyphenyl]methylideneamino]guanidine is COc1cc(C=NN=C(N)N)cc(CN(C)C)c1O.
What is the InChIKey of 2-[[3-[(dimethylamino)methyl]-4-hydroxy-5-methoxyphenyl]methylideneamino]guanidine?
The InChIKey is XTUZXKUYCTYJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2/c1-17(2)7-9-4-8(6-15-16-12(13)14)5-10(19-3)11(9)18/h4-6,18H,7H2,1-3H3,(H4,13,14,16).
What are the key properties of 2-[[3-[(dimethylamino)methyl]-4-hydroxy-5-methoxyphenyl]methylideneamino]guanidine?
2-[[3-[(dimethylamino)methyl]-4-hydroxy-5-methoxyphenyl]methylideneamino]guanidine has a molecular weight of 265.32 g/mol, XLogP of 0.07, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(dimethylamino)methyl]-4-hydroxy-5-methoxyphenyl]methylideneamino]guanidine is sourced from PubChem (CID 168591125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).