1-[3-(azepan-1-yl)propyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine

C19H40N6 — CID 111325364

IUPAC1-[3-(azepan-1-yl)propyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine
SMILESC/N=C(/NCCCN1CCCCCC1)NCC(C)N1CCN(C)CC1
InChIInChI=1S/C19H40N6/c1-18(25-15-13-23(3)14-16-25)17-22-19(20-2)21-9-8-12-24-10-6-4-5-7-11-24/h18H,4-17H2,1-3H3,(H2,20,21,22)
InChIKeyXCFQTWMJQZCOMR-UHFFFAOYSA-N
MW352.57 g/mol
LogP1.05
Rot. Bonds7

About 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine

1-[3-(azepan-1-yl)propyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine (PubChem CID 111325364) has the molecular formula C19H40N6 and a molecular weight of 352.57 g/mol. Its IUPAC name is 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[3-(azepan-1-yl)propyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine
PubChem CID111325364
Molecular FormulaC19H40N6
Molecular Weight352.57 g/mol
Exact Mass352.33
IUPAC Name1-[3-(azepan-1-yl)propyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine
SMILESC/N=C(/NCCCN1CCCCCC1)NCC(C)N1CCN(C)CC1
InChIInChI=1S/C19H40N6/c1-18(25-15-13-23(3)14-16-25)17-22-19(20-2)21-9-8-12-24-10-6-4-5-7-11-24/h18H,4-17H2,1-3H3,(H2,20,21,22)
InChIKeyXCFQTWMJQZCOMR-UHFFFAOYSA-N
XLogP1.05
TPSA46.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.57
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(azepan-1-yl)propyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111325363
2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-propylguanidine
CID 111228097
1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 111325290
2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-(2-methylpropyl)guanidine
CID 111179110
1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111944840
1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111387258
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111392989
2-methyl-1-(5-methylhexyl)-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111579931
2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199917
1-butyl-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111152014
2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(7-methyloctyl)guanidine;hydroiodide
CID 111204601
2-methyl-1-pentyl-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111129806

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine?
The IUPAC name of 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine (CID 111325364) is 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine?
The canonical SMILES for 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine is C/N=C(/NCCCN1CCCCCC1)NCC(C)N1CCN(C)CC1.
What is the InChIKey of 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine?
The InChIKey is XCFQTWMJQZCOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40N6/c1-18(25-15-13-23(3)14-16-25)17-22-19(20-2)21-9-8-12-24-10-6-4-5-7-11-24/h18H,4-17H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine?
1-[3-(azepan-1-yl)propyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine has a molecular weight of 352.57 g/mol, XLogP of 1.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 111325364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).