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

C26H39N5O — CID 111170905

IUPAC1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(CN2CCCN(C)CC2)cc1)NCCc1ccc(OC)cc1
InChIInChI=1S/C26H39N5O/c1-4-27-26(28-15-14-22-10-12-25(32-3)13-11-22)29-20-23-6-8-24(9-7-23)21-31-17-5-16-30(2)18-19-31/h6-13H,4-5,14-21H2,1-3H3,(H2,27,28,29)
InChIKeyJYLHRHJCXHTXEO-UHFFFAOYSA-N
MW437.63 g/mol
LogP3.13
Rot. Bonds9

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

1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine (PubChem CID 111170905) has the molecular formula C26H39N5O and a molecular weight of 437.63 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine
PubChem CID111170905
Molecular FormulaC26H39N5O
Molecular Weight437.63 g/mol
Exact Mass437.32
IUPAC Name1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(CN2CCCN(C)CC2)cc1)NCCc1ccc(OC)cc1
InChIInChI=1S/C26H39N5O/c1-4-27-26(28-15-14-22-10-12-25(32-3)13-11-22)29-20-23-6-8-24(9-7-23)21-31-17-5-16-30(2)18-19-31/h6-13H,4-5,14-21H2,1-3H3,(H2,27,28,29)
InChIKeyJYLHRHJCXHTXEO-UHFFFAOYSA-N
XLogP3.13
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.63
LogP ≤ 53.13
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-3-[2-(4-fluorophenyl)ethyl]-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111229337
1-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-pentylguanidine
CID 111130008
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-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111396452
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-[[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-(2-methoxyphenyl)ethyl]-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111339086
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111395079
1-(3-butoxypropyl)-3-ethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111239313
2-benzyl-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 110953528
1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111181682

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine (CID 111170905) is 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(CN2CCCN(C)CC2)cc1)NCCc1ccc(OC)cc1.
What is the InChIKey of 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine?
The InChIKey is JYLHRHJCXHTXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5O/c1-4-27-26(28-15-14-22-10-12-25(32-3)13-11-22)29-20-23-6-8-24(9-7-23)21-31-17-5-16-30(2)18-19-31/h6-13H,4-5,14-21H2,1-3H3,(H2,27,28,29).
What are the key properties of 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine?
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine has a molecular weight of 437.63 g/mol, XLogP of 3.13, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 111170905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).