1-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine

C17H31N5S — CID 111351112

IUPAC1-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine
SMILESCCN/C(=N\CCN1CCCN(C)CC1)NCCc1cccs1
InChIInChI=1S/C17H31N5S/c1-3-18-17(19-8-7-16-6-4-15-23-16)20-9-12-22-11-5-10-21(2)13-14-22/h4,6,15H,3,5,7-14H2,1-2H3,(H2,18,19,20)
InChIKeyCTJJVIDPHGLSJD-UHFFFAOYSA-N
MW337.54 g/mol
LogP1.48
Rot. Bonds7

About 1-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine

1-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine (PubChem CID 111351112) has the molecular formula C17H31N5S and a molecular weight of 337.54 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine
PubChem CID111351112
Molecular FormulaC17H31N5S
Molecular Weight337.54 g/mol
Exact Mass337.23
IUPAC Name1-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine
SMILESCCN/C(=N\CCN1CCCN(C)CC1)NCCc1cccs1
InChIInChI=1S/C17H31N5S/c1-3-18-17(19-8-7-16-6-4-15-23-16)20-9-12-22-11-5-10-21(2)13-14-22/h4,6,15H,3,5,7-14H2,1-2H3,(H2,18,19,20)
InChIKeyCTJJVIDPHGLSJD-UHFFFAOYSA-N
XLogP1.48
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.54
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111351158
1-ethyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349647
1-ethyl-2-(4-morpholin-4-ylbutyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350381
1-ethyl-2,3-bis(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350617
1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349583
1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111892172
1-[4-[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]butyl]piperidine-4-carboxamide
CID 111349298
1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111284407
1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111348908
1-ethyl-3-(4-pyrrolidin-1-ylbutyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259772
1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284406
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111209199

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine (CID 111351112) is 1-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine is CCN/C(=N\CCN1CCCN(C)CC1)NCCc1cccs1.
What is the InChIKey of 1-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is CTJJVIDPHGLSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5S/c1-3-18-17(19-8-7-16-6-4-15-23-16)20-9-12-22-11-5-10-21(2)13-14-22/h4,6,15H,3,5,7-14H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine?
1-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 337.54 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111351112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).