2-[1-[3-[[4-[[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]methyl]cyclohexyl]methylamino]phenyl]ethylideneamino]guanidine

C26H38N10 — CID 123205637

IUPAC2-[1-[3-[[4-[[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]methyl]cyclohexyl]methylamino]phenyl]ethylideneamino]guanidine
SMILESCC(=NN=C(N)N)c1cccc(NCC2CCC(CNc3cccc(/C(C)=N\N=C(N)N)c3)CC2)c1
InChIInChI=1S/C26H38N10/c1-17(33-35-25(27)28)21-5-3-7-23(13-21)31-15-19-9-11-20(12-10-19)16-32-24-8-4-6-22(14-24)18(2)34-36-26(29)30/h3-8,13-14,19-20,31-32H,9-12,15-16H2,1-2H3,(H4,27,28,35)(H4,29,30,36)/b33-17-,34-18?
InChIKeyBAUGCSNDYWGXSD-SFRMFFSYSA-N
MW490.66 g/mol
LogP3.01
Rot. Bonds10

About 2-[1-[3-[[4-[[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]methyl]cyclohexyl]methylamino]phenyl]ethylideneamino]guanidine

2-[1-[3-[[4-[[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]methyl]cyclohexyl]methylamino]phenyl]ethylideneamino]guanidine (PubChem CID 123205637) has the molecular formula C26H38N10 and a molecular weight of 490.66 g/mol. Its IUPAC name is 2-[1-[3-[[4-[[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]methyl]cyclohexyl]methylamino]phenyl]ethylideneamino]guanidine.

Molecular Properties

Compound Name2-[1-[3-[[4-[[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]methyl]cyclohexyl]methylamino]phenyl]ethylideneamino]guanidine
PubChem CID123205637
Molecular FormulaC26H38N10
Molecular Weight490.66 g/mol
Exact Mass490.33
IUPAC Name2-[1-[3-[[4-[[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]methyl]cyclohexyl]methylamino]phenyl]ethylideneamino]guanidine
SMILESCC(=NN=C(N)N)c1cccc(NCC2CCC(CNc3cccc(/C(C)=N\N=C(N)N)c3)CC2)c1
InChIInChI=1S/C26H38N10/c1-17(33-35-25(27)28)21-5-3-7-23(13-21)31-15-19-9-11-20(12-10-19)16-32-24-8-4-6-22(14-24)18(2)34-36-26(29)30/h3-8,13-14,19-20,31-32H,9-12,15-16H2,1-2H3,(H4,27,28,35)(H4,29,30,36)/b33-17-,34-18?
InChIKeyBAUGCSNDYWGXSD-SFRMFFSYSA-N
XLogP3.01
TPSA177.58 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.66
LogP ≤ 53.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[[4-[[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]methyl]cyclohexyl]methylamino]phenyl]ethylideneamino]guanidine?
The IUPAC name of 2-[1-[3-[[4-[[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]methyl]cyclohexyl]methylamino]phenyl]ethylideneamino]guanidine (CID 123205637) is 2-[1-[3-[[4-[[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]methyl]cyclohexyl]methylamino]phenyl]ethylideneamino]guanidine.
What is the SMILES notation for 2-[1-[3-[[4-[[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]methyl]cyclohexyl]methylamino]phenyl]ethylideneamino]guanidine?
The canonical SMILES for 2-[1-[3-[[4-[[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]methyl]cyclohexyl]methylamino]phenyl]ethylideneamino]guanidine is CC(=NN=C(N)N)c1cccc(NCC2CCC(CNc3cccc(/C(C)=N\N=C(N)N)c3)CC2)c1.
What is the InChIKey of 2-[1-[3-[[4-[[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]methyl]cyclohexyl]methylamino]phenyl]ethylideneamino]guanidine?
The InChIKey is BAUGCSNDYWGXSD-SFRMFFSYSA-N. The full InChI is InChI=1S/C26H38N10/c1-17(33-35-25(27)28)21-5-3-7-23(13-21)31-15-19-9-11-20(12-10-19)16-32-24-8-4-6-22(14-24)18(2)34-36-26(29)30/h3-8,13-14,19-20,31-32H,9-12,15-16H2,1-2H3,(H4,27,28,35)(H4,29,30,36)/b33-17-,34-18?.
What are the key properties of 2-[1-[3-[[4-[[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]methyl]cyclohexyl]methylamino]phenyl]ethylideneamino]guanidine?
2-[1-[3-[[4-[[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]methyl]cyclohexyl]methylamino]phenyl]ethylideneamino]guanidine has a molecular weight of 490.66 g/mol, XLogP of 3.01, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[[4-[[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]methyl]cyclohexyl]methylamino]phenyl]ethylideneamino]guanidine is sourced from PubChem (CID 123205637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).