1-(4,4-dimethylpentyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine

C16H34N4 — CID 111637930

IUPAC1-(4,4-dimethylpentyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
SMILESCCN1CCCC1CN/C(=N/C)NCCCC(C)(C)C
InChIInChI=1S/C16H34N4/c1-6-20-12-7-9-14(20)13-19-15(17-5)18-11-8-10-16(2,3)4/h14H,6-13H2,1-5H3,(H2,17,18,19)
InChIKeyMLEFZULTFYPMBU-UHFFFAOYSA-N
MW282.48 g/mol
LogP2.46
Rot. Bonds6

About 1-(4,4-dimethylpentyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine

1-(4,4-dimethylpentyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine (PubChem CID 111637930) has the molecular formula C16H34N4 and a molecular weight of 282.48 g/mol. Its IUPAC name is 1-(4,4-dimethylpentyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(4,4-dimethylpentyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
PubChem CID111637930
Molecular FormulaC16H34N4
Molecular Weight282.48 g/mol
Exact Mass282.28
IUPAC Name1-(4,4-dimethylpentyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
SMILESCCN1CCCC1CN/C(=N/C)NCCCC(C)(C)C
InChIInChI=1S/C16H34N4/c1-6-20-12-7-9-14(20)13-19-15(17-5)18-11-8-10-16(2,3)4/h14H,6-13H2,1-5H3,(H2,17,18,19)
InChIKeyMLEFZULTFYPMBU-UHFFFAOYSA-N
XLogP2.46
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.48
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-(3-butoxypropyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111239764
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111263043
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine
CID 111246687
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111262721
1-[(1-ethylpiperidin-2-yl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111763442
1-(3-cyclohexyloxypropyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 111262723
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111262720
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111262972
methyl 7-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate
CID 111261099
1-(3-cyclohexyloxypropyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111262722
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111513663
1-cyclopentyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 110991413

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethylpentyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-(4,4-dimethylpentyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine (CID 111637930) is 1-(4,4-dimethylpentyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-(4,4-dimethylpentyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-(4,4-dimethylpentyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine is CCN1CCCC1CN/C(=N/C)NCCCC(C)(C)C.
What is the InChIKey of 1-(4,4-dimethylpentyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine?
The InChIKey is MLEFZULTFYPMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4/c1-6-20-12-7-9-14(20)13-19-15(17-5)18-11-8-10-16(2,3)4/h14H,6-13H2,1-5H3,(H2,17,18,19).
What are the key properties of 1-(4,4-dimethylpentyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine?
1-(4,4-dimethylpentyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine has a molecular weight of 282.48 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylpentyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 111637930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).