1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine

C17H31N5S — CID 111263015

IUPAC1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
SMILESCCN1CCCC1CN/C(=N/C)NCCCCc1nc(C)cs1
InChIInChI=1S/C17H31N5S/c1-4-22-11-7-8-15(22)12-20-17(18-3)19-10-6-5-9-16-21-14(2)13-23-16/h13,15H,4-12H2,1-3H3,(H2,18,19,20)
InChIKeyIOEFIBYYZKMJEJ-UHFFFAOYSA-N
MW337.54 g/mol
LogP2.42
Rot. Bonds8

About 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine

1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine (PubChem CID 111263015) has the molecular formula C17H31N5S and a molecular weight of 337.54 g/mol. Its IUPAC name is 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine.

Molecular Properties

Compound Name1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
PubChem CID111263015
Molecular FormulaC17H31N5S
Molecular Weight337.54 g/mol
Exact Mass337.23
IUPAC Name1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
SMILESCCN1CCCC1CN/C(=N/C)NCCCCc1nc(C)cs1
InChIInChI=1S/C17H31N5S/c1-4-22-11-7-8-15(22)12-20-17(18-3)19-10-6-5-9-16-21-14(2)13-23-16/h13,15H,4-12H2,1-3H3,(H2,18,19,20)
InChIKeyIOEFIBYYZKMJEJ-UHFFFAOYSA-N
XLogP2.42
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.54
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111583661
1-(2-ethylbutyl)-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 111891056
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111513663
1-(1-ethylpyrrolidin-2-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 78992422
1-(4,4-dimethylpentyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 111637930
2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
CID 111667022
2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111319312
1-(3-methoxypropyl)-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 110975999
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 111535394
1-[3-[4-(dimethylamino)phenyl]propyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111261466
1-(3-cyclohexyloxypropyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 111262723
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111169085

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine?
The IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine (CID 111263015) is 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine.
What is the SMILES notation for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine?
The canonical SMILES for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine is CCN1CCCC1CN/C(=N/C)NCCCCc1nc(C)cs1.
What is the InChIKey of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine?
The InChIKey is IOEFIBYYZKMJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5S/c1-4-22-11-7-8-15(22)12-20-17(18-3)19-10-6-5-9-16-21-14(2)13-23-16/h13,15H,4-12H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine?
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine has a molecular weight of 337.54 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine is sourced from PubChem (CID 111263015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).