1,2-dicyclohexyl-1-(1H-pyrrol-3-yl)guanidine

C17H28N4 — CID 66586252

IUPAC1,2-dicyclohexyl-1-(1H-pyrrol-3-yl)guanidine
SMILESN/C(=N\C1CCCCC1)N(c1cc[nH]c1)C1CCCCC1
InChIInChI=1S/C17H28N4/c18-17(20-14-7-3-1-4-8-14)21(16-11-12-19-13-16)15-9-5-2-6-10-15/h11-15,19H,1-10H2,(H2,18,20)
InChIKeyZVBWXYAQEDPXQZ-UHFFFAOYSA-N
MW288.44 g/mol
LogP3.80
Rot. Bonds3

About 1,2-dicyclohexyl-1-(1H-pyrrol-3-yl)guanidine

1,2-dicyclohexyl-1-(1H-pyrrol-3-yl)guanidine (PubChem CID 66586252) has the molecular formula C17H28N4 and a molecular weight of 288.44 g/mol. Its IUPAC name is 1,2-dicyclohexyl-1-(1H-pyrrol-3-yl)guanidine.

Molecular Properties

Compound Name1,2-dicyclohexyl-1-(1H-pyrrol-3-yl)guanidine
PubChem CID66586252
Molecular FormulaC17H28N4
Molecular Weight288.44 g/mol
Exact Mass288.23
IUPAC Name1,2-dicyclohexyl-1-(1H-pyrrol-3-yl)guanidine
SMILESN/C(=N\C1CCCCC1)N(c1cc[nH]c1)C1CCCCC1
InChIInChI=1S/C17H28N4/c18-17(20-14-7-3-1-4-8-14)21(16-11-12-19-13-16)15-9-5-2-6-10-15/h11-15,19H,1-10H2,(H2,18,20)
InChIKeyZVBWXYAQEDPXQZ-UHFFFAOYSA-N
XLogP3.80
TPSA57.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 53.80
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 1,2-dicyclohexyl-1-(1H-pyrrol-3-yl)guanidine?
The IUPAC name of 1,2-dicyclohexyl-1-(1H-pyrrol-3-yl)guanidine (CID 66586252) is 1,2-dicyclohexyl-1-(1H-pyrrol-3-yl)guanidine.
What is the SMILES notation for 1,2-dicyclohexyl-1-(1H-pyrrol-3-yl)guanidine?
The canonical SMILES for 1,2-dicyclohexyl-1-(1H-pyrrol-3-yl)guanidine is N/C(=N\C1CCCCC1)N(c1cc[nH]c1)C1CCCCC1.
What is the InChIKey of 1,2-dicyclohexyl-1-(1H-pyrrol-3-yl)guanidine?
The InChIKey is ZVBWXYAQEDPXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4/c18-17(20-14-7-3-1-4-8-14)21(16-11-12-19-13-16)15-9-5-2-6-10-15/h11-15,19H,1-10H2,(H2,18,20).
What are the key properties of 1,2-dicyclohexyl-1-(1H-pyrrol-3-yl)guanidine?
1,2-dicyclohexyl-1-(1H-pyrrol-3-yl)guanidine has a molecular weight of 288.44 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dicyclohexyl-1-(1H-pyrrol-3-yl)guanidine is sourced from PubChem (CID 66586252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).