1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine

C24H42N6 — CID 111326074

IUPAC1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
SMILESCCN/C(=N\CC(c1ccccc1)N1CCCC1)NCCCCN1CCN(C)CC1
InChIInChI=1S/C24H42N6/c1-3-25-24(26-13-7-8-14-29-19-17-28(2)18-20-29)27-21-23(30-15-9-10-16-30)22-11-5-4-6-12-22/h4-6,11-12,23H,3,7-10,13-21H2,1-2H3,(H2,25,26,27)
InChIKeyVQOPSHDFIAORNZ-UHFFFAOYSA-N
MW414.64 g/mol
LogP2.41
Rot. Bonds10

About 1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine

1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine (PubChem CID 111326074) has the molecular formula C24H42N6 and a molecular weight of 414.64 g/mol. Its IUPAC name is 1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
PubChem CID111326074
Molecular FormulaC24H42N6
Molecular Weight414.64 g/mol
Exact Mass414.35
IUPAC Name1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
SMILESCCN/C(=N\CC(c1ccccc1)N1CCCC1)NCCCCN1CCN(C)CC1
InChIInChI=1S/C24H42N6/c1-3-25-24(26-13-7-8-14-29-19-17-28(2)18-20-29)27-21-23(30-15-9-10-16-30)22-11-5-4-6-12-22/h4-6,11-12,23H,3,7-10,13-21H2,1-2H3,(H2,25,26,27)
InChIKeyVQOPSHDFIAORNZ-UHFFFAOYSA-N
XLogP2.41
TPSA46.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.64
LogP ≤ 52.41
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-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111347041
1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111011706
1,3-diethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 110924778
1-[4-(diethylamino)butyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326545
1-(4-ethoxybutyl)-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111325893
2-(2,3-diphenylpropyl)-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 109389440
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326006
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 109409941
N-[2-[[N-ethyl-N'-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111326122
1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326888
1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326583
1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111291862

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine?
The IUPAC name of 1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine (CID 111326074) is 1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine?
The canonical SMILES for 1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine is CCN/C(=N\CC(c1ccccc1)N1CCCC1)NCCCCN1CCN(C)CC1.
What is the InChIKey of 1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine?
The InChIKey is VQOPSHDFIAORNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N6/c1-3-25-24(26-13-7-8-14-29-19-17-28(2)18-20-29)27-21-23(30-15-9-10-16-30)22-11-5-4-6-12-22/h4-6,11-12,23H,3,7-10,13-21H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine?
1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine has a molecular weight of 414.64 g/mol, XLogP of 2.41, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine is sourced from PubChem (CID 111326074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).