1-[3-(azepan-1-yl)propyl]-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine

C20H35N5 — CID 111324476

IUPAC1-[3-(azepan-1-yl)propyl]-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(/NCCCN1CCCCCC1)NCc1ccc(N(C)C)cc1
InChIInChI=1S/C20H35N5/c1-21-20(22-13-8-16-25-14-6-4-5-7-15-25)23-17-18-9-11-19(12-10-18)24(2)3/h9-12H,4-8,13-17H2,1-3H3,(H2,21,22,23)
InChIKeyLTBBBTDTBHABGY-UHFFFAOYSA-N
MW345.54 g/mol
LogP2.68
Rot. Bonds7

About 1-[3-(azepan-1-yl)propyl]-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine

1-[3-(azepan-1-yl)propyl]-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine (PubChem CID 111324476) has the molecular formula C20H35N5 and a molecular weight of 345.54 g/mol. Its IUPAC name is 1-[3-(azepan-1-yl)propyl]-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-(azepan-1-yl)propyl]-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine
PubChem CID111324476
Molecular FormulaC20H35N5
Molecular Weight345.54 g/mol
Exact Mass345.29
IUPAC Name1-[3-(azepan-1-yl)propyl]-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(/NCCCN1CCCCCC1)NCc1ccc(N(C)C)cc1
InChIInChI=1S/C20H35N5/c1-21-20(22-13-8-16-25-14-6-4-5-7-15-25)23-17-18-9-11-19(12-10-18)24(2)3/h9-12H,4-8,13-17H2,1-3H3,(H2,21,22,23)
InChIKeyLTBBBTDTBHABGY-UHFFFAOYSA-N
XLogP2.68
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.54
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-(azepan-1-yl)propyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine
CID 111324922
4-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide;hydroiodide
CID 111325431
1-butyl-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine
CID 111151748
2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-[(4-methylphenyl)methyl]guanidine
CID 111243473
1-[3-(azepan-1-yl)propyl]-3-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methylguanidine
CID 111325414
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111394467
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394466
1-(3-cyclohexyloxypropyl)-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine
CID 111398241
1-[(4-chlorophenyl)methyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111132274
2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111417005
1-[3-(azepan-1-yl)propyl]-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111324665
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-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-[3-(azepan-1-yl)propyl]-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine (CID 111324476) is 1-[3-(azepan-1-yl)propyl]-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-(azepan-1-yl)propyl]-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[3-(azepan-1-yl)propyl]-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine is C/N=C(/NCCCN1CCCCCC1)NCc1ccc(N(C)C)cc1.
What is the InChIKey of 1-[3-(azepan-1-yl)propyl]-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine?
The InChIKey is LTBBBTDTBHABGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5/c1-21-20(22-13-8-16-25-14-6-4-5-7-15-25)23-17-18-9-11-19(12-10-18)24(2)3/h9-12H,4-8,13-17H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[3-(azepan-1-yl)propyl]-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine?
1-[3-(azepan-1-yl)propyl]-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine has a molecular weight of 345.54 g/mol, XLogP of 2.68, 7 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-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111324476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).