1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine

C16H28N4S — CID 111260541

IUPAC1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
SMILESCCc1ccc(CN/C(=N\C)NCC2CCCN2CC)s1
InChIInChI=1S/C16H28N4S/c1-4-14-8-9-15(21-14)12-19-16(17-3)18-11-13-7-6-10-20(13)5-2/h8-9,13H,4-7,10-12H2,1-3H3,(H2,17,18,19)
InChIKeyKSPBIDVPTCMIDM-UHFFFAOYSA-N
MW308.50 g/mol
LogP2.46
Rot. Bonds6

About 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine

1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine (PubChem CID 111260541) has the molecular formula C16H28N4S and a molecular weight of 308.50 g/mol. Its IUPAC name is 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
PubChem CID111260541
Molecular FormulaC16H28N4S
Molecular Weight308.50 g/mol
Exact Mass308.20
IUPAC Name1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
SMILESCCc1ccc(CN/C(=N\C)NCC2CCCN2CC)s1
InChIInChI=1S/C16H28N4S/c1-4-14-8-9-15(21-14)12-19-16(17-3)18-11-13-7-6-10-20(13)5-2/h8-9,13H,4-7,10-12H2,1-3H3,(H2,17,18,19)
InChIKeyKSPBIDVPTCMIDM-UHFFFAOYSA-N
XLogP2.46
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.50
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111513675
1-[(1-ethylpiperidin-2-yl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111764434
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244457
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111260611
1-[(4-cyanophenyl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 111262225
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 111260747
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111261167
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111957325
1-[(2,5-difluorophenyl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111783554
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111794925
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111593393
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111261579

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine (CID 111260541) is 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine is CCc1ccc(CN/C(=N\C)NCC2CCCN2CC)s1.
What is the InChIKey of 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine?
The InChIKey is KSPBIDVPTCMIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4S/c1-4-14-8-9-15(21-14)12-19-16(17-3)18-11-13-7-6-10-20(13)5-2/h8-9,13H,4-7,10-12H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine?
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine has a molecular weight of 308.50 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 111260541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).