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

C23H35N5S — CID 111351158

IUPAC1-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
SMILESCCN/C(=N\Cc1ccc(CN2CCCN(C)CC2)cc1)NCCc1cccs1
InChIInChI=1S/C23H35N5S/c1-3-24-23(25-12-11-22-6-4-17-29-22)26-18-20-7-9-21(10-8-20)19-28-14-5-13-27(2)15-16-28/h4,6-10,17H,3,5,11-16,18-19H2,1-2H3,(H2,24,25,26)
InChIKeyQHFJCSFRCMGZPQ-UHFFFAOYSA-N
MW413.64 g/mol
LogP3.18
Rot. Bonds8

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

1-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine (PubChem CID 111351158) has the molecular formula C23H35N5S and a molecular weight of 413.64 g/mol. Its IUPAC name is 1-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
PubChem CID111351158
Molecular FormulaC23H35N5S
Molecular Weight413.64 g/mol
Exact Mass413.26
IUPAC Name1-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
SMILESCCN/C(=N\Cc1ccc(CN2CCCN(C)CC2)cc1)NCCc1cccs1
InChIInChI=1S/C23H35N5S/c1-3-24-23(25-12-11-22-6-4-17-29-22)26-18-20-7-9-21(10-8-20)19-28-14-5-13-27(2)15-16-28/h4,6-10,17H,3,5,11-16,18-19H2,1-2H3,(H2,24,25,26)
InChIKeyQHFJCSFRCMGZPQ-UHFFFAOYSA-N
XLogP3.18
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.64
LogP ≤ 53.18
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-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349627
1-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111351112
1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111766489
1-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-pentylguanidine
CID 111130008
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine
CID 111170905
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111396452
1-ethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-propylguanidine
CID 111226222
1,3-diethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110915049
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111229337
1-(3-butoxypropyl)-3-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine
CID 111239391
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111395079
2-methyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349253

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine (CID 111351158) is 1-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine is CCN/C(=N\Cc1ccc(CN2CCCN(C)CC2)cc1)NCCc1cccs1.
What is the InChIKey of 1-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is QHFJCSFRCMGZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5S/c1-3-24-23(25-12-11-22-6-4-17-29-22)26-18-20-7-9-21(10-8-20)19-28-14-5-13-27(2)15-16-28/h4,6-10,17H,3,5,11-16,18-19H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine?
1-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 413.64 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111351158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).