1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine

C19H39N5 — CID 111325290

IUPAC1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
SMILESC/N=C(/NCCCN1CCCCCC1)NCC(C)CN1CCCC1
InChIInChI=1S/C19H39N5/c1-18(17-24-13-7-8-14-24)16-22-19(20-2)21-10-9-15-23-11-5-3-4-6-12-23/h18H,3-17H2,1-2H3,(H2,20,21,22)
InChIKeyIKVBYLWEEBUZGJ-UHFFFAOYSA-N
MW337.56 g/mol
LogP2.15
Rot. Bonds8

About 1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine

1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine (PubChem CID 111325290) has the molecular formula C19H39N5 and a molecular weight of 337.56 g/mol. Its IUPAC name is 1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
PubChem CID111325290
Molecular FormulaC19H39N5
Molecular Weight337.56 g/mol
Exact Mass337.32
IUPAC Name1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
SMILESC/N=C(/NCCCN1CCCCCC1)NCC(C)CN1CCCC1
InChIInChI=1S/C19H39N5/c1-18(17-24-13-7-8-14-24)16-22-19(20-2)21-10-9-15-23-11-5-3-4-6-12-23/h18H,3-17H2,1-2H3,(H2,20,21,22)
InChIKeyIKVBYLWEEBUZGJ-UHFFFAOYSA-N
XLogP2.15
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.56
LogP ≤ 52.15
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

2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(4-methylsulfanylbutyl)guanidine
CID 111628632
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111371374
2-methyl-1-(2-methyl-3-piperidin-1-ylpropyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111401004
1-[3-(azepan-1-yl)propyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111325364
2-methyl-1-(3-methylbutan-2-yl)-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 111002633
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111391300
1-[3-(azepan-1-yl)propyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111325363
tert-butyl N-[3-[[N'-methyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate
CID 111886055
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111248420
2-methyl-1-(5-methylhexyl)-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111579931
2-methyl-1-(3-methylbutan-2-yl)-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111002632
2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-propan-2-ylguanidine;hydroiodide
CID 111125471

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine?
The IUPAC name of 1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine (CID 111325290) is 1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine.
What is the SMILES notation for 1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine?
The canonical SMILES for 1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine is C/N=C(/NCCCN1CCCCCC1)NCC(C)CN1CCCC1.
What is the InChIKey of 1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine?
The InChIKey is IKVBYLWEEBUZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39N5/c1-18(17-24-13-7-8-14-24)16-22-19(20-2)21-10-9-15-23-11-5-3-4-6-12-23/h18H,3-17H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine?
1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine has a molecular weight of 337.56 g/mol, XLogP of 2.15, 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]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine is sourced from PubChem (CID 111325290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).