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

C24H42N6 — CID 111583144

IUPAC1-[(1-benzylpyrrolidin-2-yl)methyl]-3-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CC(C)CN1CCN(C)CC1)NCC1CCCN1Cc1ccccc1
InChIInChI=1S/C24H42N6/c1-4-25-24(26-17-21(2)19-29-15-13-28(3)14-16-29)27-18-23-11-8-12-30(23)20-22-9-6-5-7-10-22/h5-7,9-10,21,23H,4,8,11-20H2,1-3H3,(H2,25,26,27)
InChIKeyPBUKMYWHKYTONE-UHFFFAOYSA-N
MW414.64 g/mol
LogP2.09
Rot. Bonds9

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

1-[(1-benzylpyrrolidin-2-yl)methyl]-3-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine (PubChem CID 111583144) has the molecular formula C24H42N6 and a molecular weight of 414.64 g/mol. Its IUPAC name is 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[(1-benzylpyrrolidin-2-yl)methyl]-3-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
PubChem CID111583144
Molecular FormulaC24H42N6
Molecular Weight414.64 g/mol
Exact Mass414.35
IUPAC Name1-[(1-benzylpyrrolidin-2-yl)methyl]-3-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CC(C)CN1CCN(C)CC1)NCC1CCCN1Cc1ccccc1
InChIInChI=1S/C24H42N6/c1-4-25-24(26-17-21(2)19-29-15-13-28(3)14-16-29)27-18-23-11-8-12-30(23)20-22-9-6-5-7-10-22/h5-7,9-10,21,23H,4,8,11-20H2,1-3H3,(H2,25,26,27)
InChIKeyPBUKMYWHKYTONE-UHFFFAOYSA-N
XLogP2.09
TPSA46.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.64
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(1-benzylpyrrolidin-2-yl)methyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111985456
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111583751
1-(2,2-diphenylethyl)-3-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111356841
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111583204
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-[(4-cyanophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111583731
2-[[[(1-benzylpyrrolidin-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-cyclopropylacetamide
CID 111582964
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]guanidine
CID 109417834
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide
CID 109409785
1-[(1-benzylpyrrolidin-2-yl)methyl]-2,3-dimethylguanidine
CID 111337614
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide
CID 109417833
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111883291
2-benzyl-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 110953737

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine?
The IUPAC name of 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine (CID 111583144) is 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine?
The canonical SMILES for 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine is CCN/C(=N\CC(C)CN1CCN(C)CC1)NCC1CCCN1Cc1ccccc1.
What is the InChIKey of 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine?
The InChIKey is PBUKMYWHKYTONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N6/c1-4-25-24(26-17-21(2)19-29-15-13-28(3)14-16-29)27-18-23-11-8-12-30(23)20-22-9-6-5-7-10-22/h5-7,9-10,21,23H,4,8,11-20H2,1-3H3,(H2,25,26,27).
What are the key properties of 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine?
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine has a molecular weight of 414.64 g/mol, XLogP of 2.09, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 111583144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).