2-methyl-1-[3-[[3-[(1-propyl-4,5-dihydroimidazol-2-yl)amino]cyclohexyl]methyl]cyclohexyl]guanidine

C21H40N6 — CID 89027223

IUPAC2-methyl-1-[3-[[3-[(1-propyl-4,5-dihydroimidazol-2-yl)amino]cyclohexyl]methyl]cyclohexyl]guanidine
SMILESCCCN1CCN=C1NC1CCCC(CC2CCCC(N/C(N)=N/C)C2)C1
InChIInChI=1S/C21H40N6/c1-3-11-27-12-10-24-21(27)26-19-9-5-7-17(15-19)13-16-6-4-8-18(14-16)25-20(22)23-2/h16-19H,3-15H2,1-2H3,(H,24,26)(H3,22,23,25)
InChIKeyUHNPFYWTRCKUTF-UHFFFAOYSA-N
MW376.59 g/mol
LogP2.70
Rot. Bonds6

About 2-methyl-1-[3-[[3-[(1-propyl-4,5-dihydroimidazol-2-yl)amino]cyclohexyl]methyl]cyclohexyl]guanidine

2-methyl-1-[3-[[3-[(1-propyl-4,5-dihydroimidazol-2-yl)amino]cyclohexyl]methyl]cyclohexyl]guanidine (PubChem CID 89027223) has the molecular formula C21H40N6 and a molecular weight of 376.59 g/mol. Its IUPAC name is 2-methyl-1-[3-[[3-[(1-propyl-4,5-dihydroimidazol-2-yl)amino]cyclohexyl]methyl]cyclohexyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-[[3-[(1-propyl-4,5-dihydroimidazol-2-yl)amino]cyclohexyl]methyl]cyclohexyl]guanidine
PubChem CID89027223
Molecular FormulaC21H40N6
Molecular Weight376.59 g/mol
Exact Mass376.33
IUPAC Name2-methyl-1-[3-[[3-[(1-propyl-4,5-dihydroimidazol-2-yl)amino]cyclohexyl]methyl]cyclohexyl]guanidine
SMILESCCCN1CCN=C1NC1CCCC(CC2CCCC(N/C(N)=N/C)C2)C1
InChIInChI=1S/C21H40N6/c1-3-11-27-12-10-24-21(27)26-19-9-5-7-17(15-19)13-16-6-4-8-18(14-16)25-20(22)23-2/h16-19H,3-15H2,1-2H3,(H,24,26)(H3,22,23,25)
InChIKeyUHNPFYWTRCKUTF-UHFFFAOYSA-N
XLogP2.70
TPSA78.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.59
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 2-methyl-1-[3-[[3-[(1-propyl-4,5-dihydroimidazol-2-yl)amino]cyclohexyl]methyl]cyclohexyl]guanidine?
The IUPAC name of 2-methyl-1-[3-[[3-[(1-propyl-4,5-dihydroimidazol-2-yl)amino]cyclohexyl]methyl]cyclohexyl]guanidine (CID 89027223) is 2-methyl-1-[3-[[3-[(1-propyl-4,5-dihydroimidazol-2-yl)amino]cyclohexyl]methyl]cyclohexyl]guanidine.
What is the SMILES notation for 2-methyl-1-[3-[[3-[(1-propyl-4,5-dihydroimidazol-2-yl)amino]cyclohexyl]methyl]cyclohexyl]guanidine?
The canonical SMILES for 2-methyl-1-[3-[[3-[(1-propyl-4,5-dihydroimidazol-2-yl)amino]cyclohexyl]methyl]cyclohexyl]guanidine is CCCN1CCN=C1NC1CCCC(CC2CCCC(N/C(N)=N/C)C2)C1.
What is the InChIKey of 2-methyl-1-[3-[[3-[(1-propyl-4,5-dihydroimidazol-2-yl)amino]cyclohexyl]methyl]cyclohexyl]guanidine?
The InChIKey is UHNPFYWTRCKUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N6/c1-3-11-27-12-10-24-21(27)26-19-9-5-7-17(15-19)13-16-6-4-8-18(14-16)25-20(22)23-2/h16-19H,3-15H2,1-2H3,(H,24,26)(H3,22,23,25).
What are the key properties of 2-methyl-1-[3-[[3-[(1-propyl-4,5-dihydroimidazol-2-yl)amino]cyclohexyl]methyl]cyclohexyl]guanidine?
2-methyl-1-[3-[[3-[(1-propyl-4,5-dihydroimidazol-2-yl)amino]cyclohexyl]methyl]cyclohexyl]guanidine has a molecular weight of 376.59 g/mol, XLogP of 2.70, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-[[3-[(1-propyl-4,5-dihydroimidazol-2-yl)amino]cyclohexyl]methyl]cyclohexyl]guanidine is sourced from PubChem (CID 89027223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).