1,2,3-tris[(3,4-dimethoxyphenyl)methylideneamino]guanidine

C28H32N6O6 — CID 3251278

IUPAC1,2,3-tris[(3,4-dimethoxyphenyl)methylideneamino]guanidine
SMILESCOc1ccc(C=NN=C(NN=Cc2ccc(OC)c(OC)c2)NN=Cc2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C28H32N6O6/c1-35-22-10-7-19(13-25(22)38-4)16-29-32-28(33-30-17-20-8-11-23(36-2)26(14-20)39-5)34-31-18-21-9-12-24(37-3)27(15-21)40-6/h7-18H,1-6H3,(H2,32,33,34)
InChIKeyASXXBDJDWHSTKS-UHFFFAOYSA-N
MW548.60 g/mol
LogP3.68
Rot. Bonds12

About 1,2,3-tris[(3,4-dimethoxyphenyl)methylideneamino]guanidine

1,2,3-tris[(3,4-dimethoxyphenyl)methylideneamino]guanidine (PubChem CID 3251278) has the molecular formula C28H32N6O6 and a molecular weight of 548.60 g/mol. Its IUPAC name is 1,2,3-tris[(3,4-dimethoxyphenyl)methylideneamino]guanidine.

Molecular Properties

Compound Name1,2,3-tris[(3,4-dimethoxyphenyl)methylideneamino]guanidine
PubChem CID3251278
Molecular FormulaC28H32N6O6
Molecular Weight548.60 g/mol
Exact Mass548.24
IUPAC Name1,2,3-tris[(3,4-dimethoxyphenyl)methylideneamino]guanidine
SMILESCOc1ccc(C=NN=C(NN=Cc2ccc(OC)c(OC)c2)NN=Cc2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C28H32N6O6/c1-35-22-10-7-19(13-25(22)38-4)16-29-32-28(33-30-17-20-8-11-23(36-2)26(14-20)39-5)34-31-18-21-9-12-24(37-3)27(15-21)40-6/h7-18H,1-6H3,(H2,32,33,34)
InChIKeyASXXBDJDWHSTKS-UHFFFAOYSA-N
XLogP3.68
TPSA128.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.60
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

1-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-[(3,4-dimethoxyphenyl)methylideneamino]urea
CID 5355980
[(Z)-(3,4-dimethoxyphenyl)methylideneamino]urea
CID 5354158
[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 6474566
N,N'-bis[(3,4-dimethoxyphenyl)methylideneamino]propanediamide
CID 5144233
N-[(3,4-dimethoxyphenyl)methylideneamino]-4-phenylbenzamide
CID 5064739
1-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 3960208
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
CID 126324627
1-[(3,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 4196371
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 689512
2-[(3-ethoxy-4-methoxyphenyl)methylideneamino]guanidine
CID 2716681
N,N'-bis[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]propanediamide
CID 6004946
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]pentanamide
CID 5381106

Frequently Asked Questions

What is the IUPAC name of 1,2,3-tris[(3,4-dimethoxyphenyl)methylideneamino]guanidine?
The IUPAC name of 1,2,3-tris[(3,4-dimethoxyphenyl)methylideneamino]guanidine (CID 3251278) is 1,2,3-tris[(3,4-dimethoxyphenyl)methylideneamino]guanidine.
What is the SMILES notation for 1,2,3-tris[(3,4-dimethoxyphenyl)methylideneamino]guanidine?
The canonical SMILES for 1,2,3-tris[(3,4-dimethoxyphenyl)methylideneamino]guanidine is COc1ccc(C=NN=C(NN=Cc2ccc(OC)c(OC)c2)NN=Cc2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of 1,2,3-tris[(3,4-dimethoxyphenyl)methylideneamino]guanidine?
The InChIKey is ASXXBDJDWHSTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O6/c1-35-22-10-7-19(13-25(22)38-4)16-29-32-28(33-30-17-20-8-11-23(36-2)26(14-20)39-5)34-31-18-21-9-12-24(37-3)27(15-21)40-6/h7-18H,1-6H3,(H2,32,33,34).
What are the key properties of 1,2,3-tris[(3,4-dimethoxyphenyl)methylideneamino]guanidine?
1,2,3-tris[(3,4-dimethoxyphenyl)methylideneamino]guanidine has a molecular weight of 548.60 g/mol, XLogP of 3.68, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-tris[(3,4-dimethoxyphenyl)methylideneamino]guanidine is sourced from PubChem (CID 3251278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).