1-butyl-2-[(1-methylimidazol-2-yl)methyl]-3-[2-(1-propan-2-ylpyrazol-3-yl)ethyl]guanidine

C18H31N7 — CID 71865972

IUPAC1-butyl-2-[(1-methylimidazol-2-yl)methyl]-3-[2-(1-propan-2-ylpyrazol-3-yl)ethyl]guanidine
SMILESCCCCN/C(=N\Cc1nccn1C)NCCc1ccn(C(C)C)n1
InChIInChI=1S/C18H31N7/c1-5-6-9-20-18(22-14-17-19-11-13-24(17)4)21-10-7-16-8-12-25(23-16)15(2)3/h8,11-13,15H,5-7,9-10,14H2,1-4H3,(H2,20,21,22)
InChIKeyZGJVBQPPMHOFCR-UHFFFAOYSA-N
MW345.50 g/mol
LogP2.28
Rot. Bonds9

About 1-butyl-2-[(1-methylimidazol-2-yl)methyl]-3-[2-(1-propan-2-ylpyrazol-3-yl)ethyl]guanidine

1-butyl-2-[(1-methylimidazol-2-yl)methyl]-3-[2-(1-propan-2-ylpyrazol-3-yl)ethyl]guanidine (PubChem CID 71865972) has the molecular formula C18H31N7 and a molecular weight of 345.50 g/mol. Its IUPAC name is 1-butyl-2-[(1-methylimidazol-2-yl)methyl]-3-[2-(1-propan-2-ylpyrazol-3-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-butyl-2-[(1-methylimidazol-2-yl)methyl]-3-[2-(1-propan-2-ylpyrazol-3-yl)ethyl]guanidine
PubChem CID71865972
Molecular FormulaC18H31N7
Molecular Weight345.50 g/mol
Exact Mass345.26
IUPAC Name1-butyl-2-[(1-methylimidazol-2-yl)methyl]-3-[2-(1-propan-2-ylpyrazol-3-yl)ethyl]guanidine
SMILESCCCCN/C(=N\Cc1nccn1C)NCCc1ccn(C(C)C)n1
InChIInChI=1S/C18H31N7/c1-5-6-9-20-18(22-14-17-19-11-13-24(17)4)21-10-7-16-8-12-25(23-16)15(2)3/h8,11-13,15H,5-7,9-10,14H2,1-4H3,(H2,20,21,22)
InChIKeyZGJVBQPPMHOFCR-UHFFFAOYSA-N
XLogP2.28
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.50
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-butyl-2-[(1-methylimidazol-2-yl)methyl]-3-[2-(1-propan-2-ylpyrazol-3-yl)ethyl]guanidine?
The IUPAC name of 1-butyl-2-[(1-methylimidazol-2-yl)methyl]-3-[2-(1-propan-2-ylpyrazol-3-yl)ethyl]guanidine (CID 71865972) is 1-butyl-2-[(1-methylimidazol-2-yl)methyl]-3-[2-(1-propan-2-ylpyrazol-3-yl)ethyl]guanidine.
What is the SMILES notation for 1-butyl-2-[(1-methylimidazol-2-yl)methyl]-3-[2-(1-propan-2-ylpyrazol-3-yl)ethyl]guanidine?
The canonical SMILES for 1-butyl-2-[(1-methylimidazol-2-yl)methyl]-3-[2-(1-propan-2-ylpyrazol-3-yl)ethyl]guanidine is CCCCN/C(=N\Cc1nccn1C)NCCc1ccn(C(C)C)n1.
What is the InChIKey of 1-butyl-2-[(1-methylimidazol-2-yl)methyl]-3-[2-(1-propan-2-ylpyrazol-3-yl)ethyl]guanidine?
The InChIKey is ZGJVBQPPMHOFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N7/c1-5-6-9-20-18(22-14-17-19-11-13-24(17)4)21-10-7-16-8-12-25(23-16)15(2)3/h8,11-13,15H,5-7,9-10,14H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-butyl-2-[(1-methylimidazol-2-yl)methyl]-3-[2-(1-propan-2-ylpyrazol-3-yl)ethyl]guanidine?
1-butyl-2-[(1-methylimidazol-2-yl)methyl]-3-[2-(1-propan-2-ylpyrazol-3-yl)ethyl]guanidine has a molecular weight of 345.50 g/mol, XLogP of 2.28, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[(1-methylimidazol-2-yl)methyl]-3-[2-(1-propan-2-ylpyrazol-3-yl)ethyl]guanidine is sourced from PubChem (CID 71865972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).