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

C18H38N6 — CID 111260497

IUPAC1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CC(C)N1CCN(C)CC1)NCC1CCCN1CC
InChIInChI=1S/C18H38N6/c1-5-19-18(21-15-17-8-7-9-23(17)6-2)20-14-16(3)24-12-10-22(4)11-13-24/h16-17H,5-15H2,1-4H3,(H2,19,20,21)
InChIKeyVRDNLQSGOOBNCM-UHFFFAOYSA-N
MW338.54 g/mol
LogP0.66
Rot. Bonds7

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

1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine (PubChem CID 111260497) has the molecular formula C18H38N6 and a molecular weight of 338.54 g/mol. Its IUPAC name is 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine
PubChem CID111260497
Molecular FormulaC18H38N6
Molecular Weight338.54 g/mol
Exact Mass338.32
IUPAC Name1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CC(C)N1CCN(C)CC1)NCC1CCCN1CC
InChIInChI=1S/C18H38N6/c1-5-19-18(21-15-17-8-7-9-23(17)6-2)20-14-16(3)24-12-10-22(4)11-13-24/h16-17H,5-15H2,1-4H3,(H2,19,20,21)
InChIKeyVRDNLQSGOOBNCM-UHFFFAOYSA-N
XLogP0.66
TPSA46.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.54
LogP ≤ 50.66
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

2-(cyclopropylmethyl)-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111261115
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111260924
1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111371426
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-(2-phenoxypropyl)guanidine;hydroiodide
CID 111788322
1-(3-cyclopentylpropyl)-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111946488
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(1-hydroxycyclopentyl)methyl]guanidine
CID 111260913
1-butan-2-yl-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 110944383
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111583144
2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111794892
1-(3-ethoxypropyl)-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111221905
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(1-hydroxycyclohexyl)methyl]guanidine
CID 111261925
1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
CID 111711409

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine?
The IUPAC name of 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine (CID 111260497) is 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine is CCN/C(=N\CC(C)N1CCN(C)CC1)NCC1CCCN1CC.
What is the InChIKey of 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine?
The InChIKey is VRDNLQSGOOBNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N6/c1-5-19-18(21-15-17-8-7-9-23(17)6-2)20-14-16(3)24-12-10-22(4)11-13-24/h16-17H,5-15H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine?
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine has a molecular weight of 338.54 g/mol, XLogP of 0.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 111260497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).