1-[4-[5-[4-(diaminomethylideneamino)cyclohexyl]-1,3,4-oxadiazolidin-2-yl]cyclohexyl]guanidine

C16H32N8O — CID 176539263

IUPAC1-[4-[5-[4-(diaminomethylideneamino)cyclohexyl]-1,3,4-oxadiazolidin-2-yl]cyclohexyl]guanidine
SMILES[H]/N=C(\N)NC1CCC(C2NNC(C3CCC(N=C(N)N)CC3)O2)CC1
InChIInChI=1S/C16H32N8O/c17-15(18)21-11-5-1-9(2-6-11)13-23-24-14(25-13)10-3-7-12(8-4-10)22-16(19)20/h9-14,23-24H,1-8H2,(H4,17,18,21)(H4,19,20,22)
InChIKeyMDXMMYKNEUMCLB-UHFFFAOYSA-N
MW352.49 g/mol
LogP-0.36
Rot. Bonds4

About 1-[4-[5-[4-(diaminomethylideneamino)cyclohexyl]-1,3,4-oxadiazolidin-2-yl]cyclohexyl]guanidine

1-[4-[5-[4-(diaminomethylideneamino)cyclohexyl]-1,3,4-oxadiazolidin-2-yl]cyclohexyl]guanidine (PubChem CID 176539263) has the molecular formula C16H32N8O and a molecular weight of 352.49 g/mol. Its IUPAC name is 1-[4-[5-[4-(diaminomethylideneamino)cyclohexyl]-1,3,4-oxadiazolidin-2-yl]cyclohexyl]guanidine.

Molecular Properties

Compound Name1-[4-[5-[4-(diaminomethylideneamino)cyclohexyl]-1,3,4-oxadiazolidin-2-yl]cyclohexyl]guanidine
PubChem CID176539263
Molecular FormulaC16H32N8O
Molecular Weight352.49 g/mol
Exact Mass352.27
IUPAC Name1-[4-[5-[4-(diaminomethylideneamino)cyclohexyl]-1,3,4-oxadiazolidin-2-yl]cyclohexyl]guanidine
SMILES[H]/N=C(\N)NC1CCC(C2NNC(C3CCC(N=C(N)N)CC3)O2)CC1
InChIInChI=1S/C16H32N8O/c17-15(18)21-11-5-1-9(2-6-11)13-23-24-14(25-13)10-3-7-12(8-4-10)22-16(19)20/h9-14,23-24H,1-8H2,(H4,17,18,21)(H4,19,20,22)
InChIKeyMDXMMYKNEUMCLB-UHFFFAOYSA-N
XLogP-0.36
TPSA159.59 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.49
LogP ≤ 5-0.36
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[4-(diaminomethylideneamino)cyclohexyl]-1,3,4-oxadiazolidin-2-yl]cyclohexyl]guanidine?
The IUPAC name of 1-[4-[5-[4-(diaminomethylideneamino)cyclohexyl]-1,3,4-oxadiazolidin-2-yl]cyclohexyl]guanidine (CID 176539263) is 1-[4-[5-[4-(diaminomethylideneamino)cyclohexyl]-1,3,4-oxadiazolidin-2-yl]cyclohexyl]guanidine.
What is the SMILES notation for 1-[4-[5-[4-(diaminomethylideneamino)cyclohexyl]-1,3,4-oxadiazolidin-2-yl]cyclohexyl]guanidine?
The canonical SMILES for 1-[4-[5-[4-(diaminomethylideneamino)cyclohexyl]-1,3,4-oxadiazolidin-2-yl]cyclohexyl]guanidine is [H]/N=C(\N)NC1CCC(C2NNC(C3CCC(N=C(N)N)CC3)O2)CC1.
What is the InChIKey of 1-[4-[5-[4-(diaminomethylideneamino)cyclohexyl]-1,3,4-oxadiazolidin-2-yl]cyclohexyl]guanidine?
The InChIKey is MDXMMYKNEUMCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N8O/c17-15(18)21-11-5-1-9(2-6-11)13-23-24-14(25-13)10-3-7-12(8-4-10)22-16(19)20/h9-14,23-24H,1-8H2,(H4,17,18,21)(H4,19,20,22).
What are the key properties of 1-[4-[5-[4-(diaminomethylideneamino)cyclohexyl]-1,3,4-oxadiazolidin-2-yl]cyclohexyl]guanidine?
1-[4-[5-[4-(diaminomethylideneamino)cyclohexyl]-1,3,4-oxadiazolidin-2-yl]cyclohexyl]guanidine has a molecular weight of 352.49 g/mol, XLogP of -0.36, 4 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[4-(diaminomethylideneamino)cyclohexyl]-1,3,4-oxadiazolidin-2-yl]cyclohexyl]guanidine is sourced from PubChem (CID 176539263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).