1-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]guanidine

C21H41N3 — CID 139259814

IUPAC1-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]guanidine
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@@H]1/N=C(\N)N[C@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C21H41N3/c1-13(2)17-9-7-15(5)11-19(17)23-21(22)24-20-12-16(6)8-10-18(20)14(3)4/h13-20H,7-12H2,1-6H3,(H3,22,23,24)/t15-,16-,17-,18+,19+,20+/m1/s1
InChIKeyUNDOIQHDVUIDOH-MUJBESKKSA-N
MW335.58 g/mol
LogP4.81
Rot. Bonds4

About 1-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]guanidine

1-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]guanidine (PubChem CID 139259814) has the molecular formula C21H41N3 and a molecular weight of 335.58 g/mol. Its IUPAC name is 1-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]guanidine.

Molecular Properties

Compound Name1-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]guanidine
PubChem CID139259814
Molecular FormulaC21H41N3
Molecular Weight335.58 g/mol
Exact Mass335.33
IUPAC Name1-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]guanidine
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@@H]1/N=C(\N)N[C@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C21H41N3/c1-13(2)17-9-7-15(5)11-19(17)23-21(22)24-20-12-16(6)8-10-18(20)14(3)4/h13-20H,7-12H2,1-6H3,(H3,22,23,24)/t15-,16-,17-,18+,19+,20+/m1/s1
InChIKeyUNDOIQHDVUIDOH-MUJBESKKSA-N
XLogP4.81
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.58
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]guanidine?
The IUPAC name of 1-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]guanidine (CID 139259814) is 1-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]guanidine.
What is the SMILES notation for 1-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]guanidine?
The canonical SMILES for 1-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]guanidine is CC(C)[C@H]1CC[C@@H](C)C[C@@H]1/N=C(\N)N[C@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of 1-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]guanidine?
The InChIKey is UNDOIQHDVUIDOH-MUJBESKKSA-N. The full InChI is InChI=1S/C21H41N3/c1-13(2)17-9-7-15(5)11-19(17)23-21(22)24-20-12-16(6)8-10-18(20)14(3)4/h13-20H,7-12H2,1-6H3,(H3,22,23,24)/t15-,16-,17-,18+,19+,20+/m1/s1.
What are the key properties of 1-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]guanidine?
1-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]guanidine has a molecular weight of 335.58 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]guanidine is sourced from PubChem (CID 139259814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).