1-[3-(azepan-1-yl)propyl]-3-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-2-methylguanidine

C20H38N6O2 — CID 111785005

IUPAC1-[3-(azepan-1-yl)propyl]-3-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-2-methylguanidine
SMILESCCC1(C)NC(=O)N(CCCN/C(=N\C)NCCCN2CCCCCC2)C1=O
InChIInChI=1S/C20H38N6O2/c1-4-20(2)17(27)26(19(28)24-20)16-10-12-23-18(21-3)22-11-9-15-25-13-7-5-6-8-14-25/h4-16H2,1-3H3,(H,24,28)(H2,21,22,23)
InChIKeyQMZUIHOBRJWRNJ-UHFFFAOYSA-N
MW394.56 g/mol
LogP1.53
Rot. Bonds9

About 1-[3-(azepan-1-yl)propyl]-3-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-2-methylguanidine

1-[3-(azepan-1-yl)propyl]-3-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-2-methylguanidine (PubChem CID 111785005) has the molecular formula C20H38N6O2 and a molecular weight of 394.56 g/mol. Its IUPAC name is 1-[3-(azepan-1-yl)propyl]-3-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-(azepan-1-yl)propyl]-3-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-2-methylguanidine
PubChem CID111785005
Molecular FormulaC20H38N6O2
Molecular Weight394.56 g/mol
Exact Mass394.31
IUPAC Name1-[3-(azepan-1-yl)propyl]-3-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-2-methylguanidine
SMILESCCC1(C)NC(=O)N(CCCN/C(=N\C)NCCCN2CCCCCC2)C1=O
InChIInChI=1S/C20H38N6O2/c1-4-20(2)17(27)26(19(28)24-20)16-10-12-23-18(21-3)22-11-9-15-25-13-7-5-6-8-14-25/h4-16H2,1-3H3,(H,24,28)(H2,21,22,23)
InChIKeyQMZUIHOBRJWRNJ-UHFFFAOYSA-N
XLogP1.53
TPSA89.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', '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-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111782767
1-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111783478
N-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109379216
N-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-N',3-dimethyl-3-propylpiperidine-1-carboximidamide
CID 109490486
1-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111783692
1-[2-(N-ethyl-3-methylanilino)ethyl]-3-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-2-methylguanidine
CID 111785203
2-methyl-1-pentyl-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111129806
2-methyl-1-propyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111225836
1,3-diethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]guanidine;hydroiodide
CID 111121565
1-[3-(azepan-1-yl)propyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111324730
1-[3-(azepan-1-yl)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine
CID 111784975
1-[3-(azepan-1-yl)propyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111228860

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepan-1-yl)propyl]-3-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-2-methylguanidine?
The IUPAC name of 1-[3-(azepan-1-yl)propyl]-3-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-2-methylguanidine (CID 111785005) is 1-[3-(azepan-1-yl)propyl]-3-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-(azepan-1-yl)propyl]-3-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-2-methylguanidine?
The canonical SMILES for 1-[3-(azepan-1-yl)propyl]-3-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-2-methylguanidine is CCC1(C)NC(=O)N(CCCN/C(=N\C)NCCCN2CCCCCC2)C1=O.
What is the InChIKey of 1-[3-(azepan-1-yl)propyl]-3-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-2-methylguanidine?
The InChIKey is QMZUIHOBRJWRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N6O2/c1-4-20(2)17(27)26(19(28)24-20)16-10-12-23-18(21-3)22-11-9-15-25-13-7-5-6-8-14-25/h4-16H2,1-3H3,(H,24,28)(H2,21,22,23).
What are the key properties of 1-[3-(azepan-1-yl)propyl]-3-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-2-methylguanidine?
1-[3-(azepan-1-yl)propyl]-3-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-2-methylguanidine has a molecular weight of 394.56 g/mol, XLogP of 1.53, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azepan-1-yl)propyl]-3-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-2-methylguanidine is sourced from PubChem (CID 111785005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).