1-cyclohexyl-2-[(1-methylpyrrol-2-yl)methyl]guanidine

C13H22N4 — CID 119146702

IUPAC1-cyclohexyl-2-[(1-methylpyrrol-2-yl)methyl]guanidine
SMILESCn1cccc1C/N=C(\N)NC1CCCCC1
InChIInChI=1S/C13H22N4/c1-17-9-5-8-12(17)10-15-13(14)16-11-6-3-2-4-7-11/h5,8-9,11H,2-4,6-7,10H2,1H3,(H3,14,15,16)
InChIKeyPKEKNSJBCZCSKC-UHFFFAOYSA-N
MW234.35 g/mol
LogP1.76
Rot. Bonds3

About 1-cyclohexyl-2-[(1-methylpyrrol-2-yl)methyl]guanidine

1-cyclohexyl-2-[(1-methylpyrrol-2-yl)methyl]guanidine (PubChem CID 119146702) has the molecular formula C13H22N4 and a molecular weight of 234.35 g/mol. Its IUPAC name is 1-cyclohexyl-2-[(1-methylpyrrol-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-cyclohexyl-2-[(1-methylpyrrol-2-yl)methyl]guanidine
PubChem CID119146702
Molecular FormulaC13H22N4
Molecular Weight234.35 g/mol
Exact Mass234.18
IUPAC Name1-cyclohexyl-2-[(1-methylpyrrol-2-yl)methyl]guanidine
SMILESCn1cccc1C/N=C(\N)NC1CCCCC1
InChIInChI=1S/C13H22N4/c1-17-9-5-8-12(17)10-15-13(14)16-11-6-3-2-4-7-11/h5,8-9,11H,2-4,6-7,10H2,1H3,(H3,14,15,16)
InChIKeyPKEKNSJBCZCSKC-UHFFFAOYSA-N
XLogP1.76
TPSA55.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.35
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-cyclohexyl-2-[(1-methylpyrrol-2-yl)methyl]guanidine?
The IUPAC name of 1-cyclohexyl-2-[(1-methylpyrrol-2-yl)methyl]guanidine (CID 119146702) is 1-cyclohexyl-2-[(1-methylpyrrol-2-yl)methyl]guanidine.
What is the SMILES notation for 1-cyclohexyl-2-[(1-methylpyrrol-2-yl)methyl]guanidine?
The canonical SMILES for 1-cyclohexyl-2-[(1-methylpyrrol-2-yl)methyl]guanidine is Cn1cccc1C/N=C(\N)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-[(1-methylpyrrol-2-yl)methyl]guanidine?
The InChIKey is PKEKNSJBCZCSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4/c1-17-9-5-8-12(17)10-15-13(14)16-11-6-3-2-4-7-11/h5,8-9,11H,2-4,6-7,10H2,1H3,(H3,14,15,16).
What are the key properties of 1-cyclohexyl-2-[(1-methylpyrrol-2-yl)methyl]guanidine?
1-cyclohexyl-2-[(1-methylpyrrol-2-yl)methyl]guanidine has a molecular weight of 234.35 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[(1-methylpyrrol-2-yl)methyl]guanidine is sourced from PubChem (CID 119146702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).