(1E)-2-[4-[[amino-[(E)-[amino-(3-methylanilino)methylidene]amino]methylidene]amino]cyclohexyl]-1-[amino-(3-methylanilino)methylidene]guanidine

C24H34N10 — CID 176680198

IUPAC(1E)-2-[4-[[amino-[(E)-[amino-(3-methylanilino)methylidene]amino]methylidene]amino]cyclohexyl]-1-[amino-(3-methylanilino)methylidene]guanidine
SMILESCc1cccc(N/C(N)=N/C(N)=N/C2CCC(/N=C(N)/N=C(\N)Nc3cccc(C)c3)CC2)c1
InChIInChI=1S/C24H34N10/c1-15-5-3-7-19(13-15)31-23(27)33-21(25)29-17-9-11-18(12-10-17)30-22(26)34-24(28)32-20-8-4-6-16(2)14-20/h3-8,13-14,17-18H,9-12H2,1-2H3,(H5,25,27,29,31,33)(H5,26,28,30,32,34)
InChIKeyMMRCRYYVKGVURR-UHFFFAOYSA-N
MW462.61 g/mol
LogP2.40
Rot. Bonds4

About (1E)-2-[4-[[amino-[(E)-[amino-(3-methylanilino)methylidene]amino]methylidene]amino]cyclohexyl]-1-[amino-(3-methylanilino)methylidene]guanidine

(1E)-2-[4-[[amino-[(E)-[amino-(3-methylanilino)methylidene]amino]methylidene]amino]cyclohexyl]-1-[amino-(3-methylanilino)methylidene]guanidine (PubChem CID 176680198) has the molecular formula C24H34N10 and a molecular weight of 462.61 g/mol. Its IUPAC name is (1E)-2-[4-[[amino-[(E)-[amino-(3-methylanilino)methylidene]amino]methylidene]amino]cyclohexyl]-1-[amino-(3-methylanilino)methylidene]guanidine.

Molecular Properties

Compound Name(1E)-2-[4-[[amino-[(E)-[amino-(3-methylanilino)methylidene]amino]methylidene]amino]cyclohexyl]-1-[amino-(3-methylanilino)methylidene]guanidine
PubChem CID176680198
Molecular FormulaC24H34N10
Molecular Weight462.61 g/mol
Exact Mass462.30
IUPAC Name(1E)-2-[4-[[amino-[(E)-[amino-(3-methylanilino)methylidene]amino]methylidene]amino]cyclohexyl]-1-[amino-(3-methylanilino)methylidene]guanidine
SMILESCc1cccc(N/C(N)=N/C(N)=N/C2CCC(/N=C(N)/N=C(\N)Nc3cccc(C)c3)CC2)c1
InChIInChI=1S/C24H34N10/c1-15-5-3-7-19(13-15)31-23(27)33-21(25)29-17-9-11-18(12-10-17)30-22(26)34-24(28)32-20-8-4-6-16(2)14-20/h3-8,13-14,17-18H,9-12H2,1-2H3,(H5,25,27,29,31,33)(H5,26,28,30,32,34)
InChIKeyMMRCRYYVKGVURR-UHFFFAOYSA-N
XLogP2.40
TPSA177.58 Ų
H-Bond Donors6
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.61
LogP ≤ 52.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1E)-2-[4-[[amino-[(E)-[amino-(3-methylanilino)methylidene]amino]methylidene]amino]cyclohexyl]-1-[amino-(3-methylanilino)methylidene]guanidine with MolForge

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Related Compounds

2-(2-methylcyclopropyl)-1-(3-methylphenyl)guanidine
CID 119119381
(1E)-1-[amino-(2,6-dimethylanilino)methylidene]-2-cyclopentylguanidine
CID 88752390
1-(3-methylphenyl)-2-spiro[3.4]octan-3-ylguanidine
CID 120514416
2-cyclopropyl-1-(3-methylsulfanylphenyl)guanidine
CID 62379412
1-(3-methylphenyl)-2-spiro[2.2]pentan-2-ylguanidine;hydroiodide
CID 122125974
2-(3-methoxy-2,2-dimethylcyclobutyl)-1-(3-methylphenyl)guanidine
CID 119152223
4-amino-N'-cyclopropyl-N-(3-methylphenyl)-1,2,3,6-tetrahydropyridine-5-carboximidamide
CID 139399063
1-[3-(aminomethyl)phenyl]-2-cyclopropylguanidine
CID 18622151
1-(3-methylphenyl)-2-(2-phenylcyclopropyl)guanidine;hydroiodide
CID 111046076
2-[2-(2,6-difluorophenyl)cyclopropyl]-1-(3-methylphenyl)guanidine
CID 111815308
2-[2-(2,6-difluorophenyl)cyclopropyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111815307
2-(3-cyclopentylpropyl)-1-(3-methylphenyl)guanidine;hydroiodide
CID 111062736

Frequently Asked Questions

What is the IUPAC name of (1E)-2-[4-[[amino-[(E)-[amino-(3-methylanilino)methylidene]amino]methylidene]amino]cyclohexyl]-1-[amino-(3-methylanilino)methylidene]guanidine?
The IUPAC name of (1E)-2-[4-[[amino-[(E)-[amino-(3-methylanilino)methylidene]amino]methylidene]amino]cyclohexyl]-1-[amino-(3-methylanilino)methylidene]guanidine (CID 176680198) is (1E)-2-[4-[[amino-[(E)-[amino-(3-methylanilino)methylidene]amino]methylidene]amino]cyclohexyl]-1-[amino-(3-methylanilino)methylidene]guanidine.
What is the SMILES notation for (1E)-2-[4-[[amino-[(E)-[amino-(3-methylanilino)methylidene]amino]methylidene]amino]cyclohexyl]-1-[amino-(3-methylanilino)methylidene]guanidine?
The canonical SMILES for (1E)-2-[4-[[amino-[(E)-[amino-(3-methylanilino)methylidene]amino]methylidene]amino]cyclohexyl]-1-[amino-(3-methylanilino)methylidene]guanidine is Cc1cccc(N/C(N)=N/C(N)=N/C2CCC(/N=C(N)/N=C(\N)Nc3cccc(C)c3)CC2)c1.
What is the InChIKey of (1E)-2-[4-[[amino-[(E)-[amino-(3-methylanilino)methylidene]amino]methylidene]amino]cyclohexyl]-1-[amino-(3-methylanilino)methylidene]guanidine?
The InChIKey is MMRCRYYVKGVURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N10/c1-15-5-3-7-19(13-15)31-23(27)33-21(25)29-17-9-11-18(12-10-17)30-22(26)34-24(28)32-20-8-4-6-16(2)14-20/h3-8,13-14,17-18H,9-12H2,1-2H3,(H5,25,27,29,31,33)(H5,26,28,30,32,34).
What are the key properties of (1E)-2-[4-[[amino-[(E)-[amino-(3-methylanilino)methylidene]amino]methylidene]amino]cyclohexyl]-1-[amino-(3-methylanilino)methylidene]guanidine?
(1E)-2-[4-[[amino-[(E)-[amino-(3-methylanilino)methylidene]amino]methylidene]amino]cyclohexyl]-1-[amino-(3-methylanilino)methylidene]guanidine has a molecular weight of 462.61 g/mol, XLogP of 2.40, 4 rotatable bonds, 6 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-[4-[[amino-[(E)-[amino-(3-methylanilino)methylidene]amino]methylidene]amino]cyclohexyl]-1-[amino-(3-methylanilino)methylidene]guanidine is sourced from PubChem (CID 176680198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).