1-[3-(azepan-1-yl)propyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine

C20H34N4O — CID 111324718

IUPAC1-[3-(azepan-1-yl)propyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine
SMILESC/N=C(/NCCCN1CCCCCC1)NCC(OC)c1ccccc1
InChIInChI=1S/C20H34N4O/c1-21-20(22-13-10-16-24-14-8-3-4-9-15-24)23-17-19(25-2)18-11-6-5-7-12-18/h5-7,11-12,19H,3-4,8-10,13-17H2,1-2H3,(H2,21,22,23)
InChIKeyFBAQJHINSFYGNR-UHFFFAOYSA-N
MW346.52 g/mol
LogP2.81
Rot. Bonds8

About 1-[3-(azepan-1-yl)propyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine

1-[3-(azepan-1-yl)propyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine (PubChem CID 111324718) has the molecular formula C20H34N4O and a molecular weight of 346.52 g/mol. Its IUPAC name is 1-[3-(azepan-1-yl)propyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[3-(azepan-1-yl)propyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine
PubChem CID111324718
Molecular FormulaC20H34N4O
Molecular Weight346.52 g/mol
Exact Mass346.27
IUPAC Name1-[3-(azepan-1-yl)propyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine
SMILESC/N=C(/NCCCN1CCCCCC1)NCC(OC)c1ccccc1
InChIInChI=1S/C20H34N4O/c1-21-20(22-13-10-16-24-14-8-3-4-9-15-24)23-17-19(25-2)18-11-6-5-7-12-18/h5-7,11-12,19H,3-4,8-10,13-17H2,1-2H3,(H2,21,22,23)
InChIKeyFBAQJHINSFYGNR-UHFFFAOYSA-N
XLogP2.81
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-methoxy-2-phenylethyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111394107
2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111403820
1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005928
2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111403676
2-methyl-1-(2-morpholin-4-yl-2-phenylethyl)-3-(2-piperidin-1-ylethyl)guanidine
CID 111416049
2-methyl-1-[2-(3-methylphenyl)propyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111659388
2-methyl-1-[3-(4-phenylpiperazin-1-yl)propyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111415389
1-(2-methoxy-2-phenylethyl)-2-methyl-3-(2-phenylpropyl)guanidine
CID 111342891
1-[3-(azepan-1-yl)propyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111325522
1-(2,3-diphenylpropyl)-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 109389699
1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111180683
1-(2-methoxy-2-phenylethyl)-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111347015

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepan-1-yl)propyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine?
The IUPAC name of 1-[3-(azepan-1-yl)propyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine (CID 111324718) is 1-[3-(azepan-1-yl)propyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine.
What is the SMILES notation for 1-[3-(azepan-1-yl)propyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine?
The canonical SMILES for 1-[3-(azepan-1-yl)propyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine is C/N=C(/NCCCN1CCCCCC1)NCC(OC)c1ccccc1.
What is the InChIKey of 1-[3-(azepan-1-yl)propyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine?
The InChIKey is FBAQJHINSFYGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O/c1-21-20(22-13-10-16-24-14-8-3-4-9-15-24)23-17-19(25-2)18-11-6-5-7-12-18/h5-7,11-12,19H,3-4,8-10,13-17H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[3-(azepan-1-yl)propyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine?
1-[3-(azepan-1-yl)propyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine has a molecular weight of 346.52 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azepan-1-yl)propyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine is sourced from PubChem (CID 111324718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).