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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Related Compounds

4-N-methyl-2-N-[5-methyl-1-[2-(1-methylpyrazol-3-yl)propyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 72190898
4-N-methyl-2-N-[5-methyl-1-[2-(1-methylpyrazol-3-yl)ethyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 72191208
4-N-methyl-2-N-[3-methyl-1-[2-(1-methylpyrazol-3-yl)ethyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 72191509
US9932325, Example 137
CID 132244710
US9932325, Example 146
CID 132244717
N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)-2-pyrimidinamine
CID 45229730
5-propyl-N-(2-pyrazol-1-ylethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 53532944
N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-amine
CID 56718407
N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-(1H-imidazol-1-yl)propan-2-amine
CID 56718658
6-(1-methyl-1H-imidazol-2-yl)-N-[1-methyl-3-(1H-pyrazol-1-yl)propyl]pyridazin-3-amine
CID 56745073
6-[2-[[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]methyl]pyrrolidin-1-yl]-N-methylpyrimidin-4-amine
CID 56780916
N-methyl-2-(2-methyl-1H-imidazol-1-yl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)ethanamine
CID 56893902

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).