1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine

C22H35N7O — CID 111351604

IUPAC1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
SMILESCCN/C(=N\CCCn1c(C)nc2ccccc21)NCCN1CCN(C(C)=O)CC1
InChIInChI=1S/C22H35N7O/c1-4-23-22(25-11-13-27-14-16-28(17-15-27)19(3)30)24-10-7-12-29-18(2)26-20-8-5-6-9-21(20)29/h5-6,8-9H,4,7,10-17H2,1-3H3,(H2,23,24,25)
InChIKeyCQZXSACGWTZILU-UHFFFAOYSA-N
MW413.57 g/mol
LogP1.45
Rot. Bonds8

About 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine

1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine (PubChem CID 111351604) has the molecular formula C22H35N7O and a molecular weight of 413.57 g/mol. Its IUPAC name is 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
PubChem CID111351604
Molecular FormulaC22H35N7O
Molecular Weight413.57 g/mol
Exact Mass413.29
IUPAC Name1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
SMILESCCN/C(=N\CCCn1c(C)nc2ccccc21)NCCN1CCN(C(C)=O)CC1
InChIInChI=1S/C22H35N7O/c1-4-23-22(25-11-13-27-14-16-28(17-15-27)19(3)30)24-10-7-12-29-18(2)26-20-8-5-6-9-21(20)29/h5-6,8-9H,4,7,10-17H2,1-3H3,(H2,23,24,25)
InChIKeyCQZXSACGWTZILU-UHFFFAOYSA-N
XLogP1.45
TPSA77.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111353196
N-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111352723
1-ethyl-3-(2-hydroxyethyl)-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352894
2-butyl-1-ethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide
CID 111150183
1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine
CID 111766545
N-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide
CID 111351778
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111353096
1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111353043
1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111343596
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3-phenylpropyl)guanidine
CID 111199678
1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111626502
N-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide
CID 111352236

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?
The IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine (CID 111351604) is 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine.
What is the SMILES notation for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?
The canonical SMILES for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine is CCN/C(=N\CCCn1c(C)nc2ccccc21)NCCN1CCN(C(C)=O)CC1.
What is the InChIKey of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?
The InChIKey is CQZXSACGWTZILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N7O/c1-4-23-22(25-11-13-27-14-16-28(17-15-27)19(3)30)24-10-7-12-29-18(2)26-20-8-5-6-9-21(20)29/h5-6,8-9H,4,7,10-17H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine has a molecular weight of 413.57 g/mol, XLogP of 1.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine is sourced from PubChem (CID 111351604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).