1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine

C20H35N5O2 — CID 111410303

IUPAC1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
SMILESC/N=C(/NCCCN1CCCN(C)CC1)NCCOc1ccc(OC)cc1
InChIInChI=1S/C20H35N5O2/c1-21-20(22-10-4-13-25-14-5-12-24(2)15-16-25)23-11-17-27-19-8-6-18(26-3)7-9-19/h6-9H,4-5,10-17H2,1-3H3,(H2,21,22,23)
InChIKeyUUGAMDWYNWVCOO-UHFFFAOYSA-N
MW377.53 g/mol
LogP1.27
Rot. Bonds9

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

1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine (PubChem CID 111410303) has the molecular formula C20H35N5O2 and a molecular weight of 377.53 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
PubChem CID111410303
Molecular FormulaC20H35N5O2
Molecular Weight377.53 g/mol
Exact Mass377.28
IUPAC Name1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
SMILESC/N=C(/NCCCN1CCCN(C)CC1)NCCOc1ccc(OC)cc1
InChIInChI=1S/C20H35N5O2/c1-21-20(22-10-4-13-25-14-5-12-24(2)15-16-25)23-11-17-27-19-8-6-18(26-3)7-9-19/h6-9H,4-5,10-17H2,1-3H3,(H2,21,22,23)
InChIKeyUUGAMDWYNWVCOO-UHFFFAOYSA-N
XLogP1.27
TPSA61.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-(4-methoxyphenoxy)propyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111415483
1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005928
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111183695
2-methyl-1-(2-phenoxyethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111005043
1-(3-butoxypropyl)-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111238754
1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110976271
1-(3-methoxypropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 110976413
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111679503
1-butyl-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111152014
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111641609
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine
CID 111409985
1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111680502

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine?
The IUPAC name of 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine (CID 111410303) is 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine.
What is the SMILES notation for 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine?
The canonical SMILES for 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine is C/N=C(/NCCCN1CCCN(C)CC1)NCCOc1ccc(OC)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine?
The InChIKey is UUGAMDWYNWVCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O2/c1-21-20(22-10-4-13-25-14-5-12-24(2)15-16-25)23-11-17-27-19-8-6-18(26-3)7-9-19/h6-9H,4-5,10-17H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine?
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine has a molecular weight of 377.53 g/mol, XLogP of 1.27, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine is sourced from PubChem (CID 111410303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).