4-acetyl-N'-[3-(benzimidazol-1-yl)propyl]-N-ethylpiperazine-1-carboximidamide

C19H28N6O — CID 110963601

IUPAC4-acetyl-N'-[3-(benzimidazol-1-yl)propyl]-N-ethylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CCCn1cnc2ccccc21)N1CCN(C(C)=O)CC1
InChIInChI=1S/C19H28N6O/c1-3-20-19(24-13-11-23(12-14-24)16(2)26)21-9-6-10-25-15-22-17-7-4-5-8-18(17)25/h4-5,7-8,15H,3,6,9-14H2,1-2H3,(H,20,21)
InChIKeyJCCTVCPRQHHLML-UHFFFAOYSA-N
MW356.47 g/mol
LogP1.56
Rot. Bonds5

About 4-acetyl-N'-[3-(benzimidazol-1-yl)propyl]-N-ethylpiperazine-1-carboximidamide

4-acetyl-N'-[3-(benzimidazol-1-yl)propyl]-N-ethylpiperazine-1-carboximidamide (PubChem CID 110963601) has the molecular formula C19H28N6O and a molecular weight of 356.47 g/mol. Its IUPAC name is 4-acetyl-N'-[3-(benzimidazol-1-yl)propyl]-N-ethylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-acetyl-N'-[3-(benzimidazol-1-yl)propyl]-N-ethylpiperazine-1-carboximidamide
PubChem CID110963601
Molecular FormulaC19H28N6O
Molecular Weight356.47 g/mol
Exact Mass356.23
IUPAC Name4-acetyl-N'-[3-(benzimidazol-1-yl)propyl]-N-ethylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CCCn1cnc2ccccc21)N1CCN(C(C)=O)CC1
InChIInChI=1S/C19H28N6O/c1-3-20-19(24-13-11-23(12-14-24)16(2)26)21-9-6-10-25-15-22-17-7-4-5-8-18(17)25/h4-5,7-8,15H,3,6,9-14H2,1-2H3,(H,20,21)
InChIKeyJCCTVCPRQHHLML-UHFFFAOYSA-N
XLogP1.56
TPSA65.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.56
H-Bond Donors ≤ 51
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

N'-[3-(benzimidazol-1-yl)propyl]-N-ethylpyrrolidine-1-carboximidamide
CID 110956388
N'-[3-(benzimidazol-1-yl)propyl]-N-ethyl-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 111209996
N'-[3-(benzimidazol-1-yl)propyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300516
N'-[3-(benzimidazol-1-yl)propyl]-N-ethyl-3-methylpiperidine-1-carboximidamide
CID 111145476
N'-[3-(benzimidazol-1-yl)propyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111145475
4-acetyl-N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide
CID 110962613
4-acetyl-N-ethyl-N'-[3-(N-methylanilino)propyl]piperazine-1-carboximidamide
CID 110962977
4-acetyl-N-ethyl-N'-(3-phenylsulfanylpropyl)piperazine-1-carboximidamide
CID 110963047
4-acetyl-N-ethyl-N'-(3-imidazol-1-ylpropyl)piperazine-1-carboximidamide;hydroiodide
CID 110963148
4-acetyl-N-ethyl-N'-pentylpiperazine-1-carboximidamide;hydroiodide
CID 110963136
N-[3-(benzimidazol-1-yl)propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 111167463
4-acetyl-N'-benzyl-N-ethylpiperazine-1-carboximidamide
CID 110962963

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N'-[3-(benzimidazol-1-yl)propyl]-N-ethylpiperazine-1-carboximidamide?
The IUPAC name of 4-acetyl-N'-[3-(benzimidazol-1-yl)propyl]-N-ethylpiperazine-1-carboximidamide (CID 110963601) is 4-acetyl-N'-[3-(benzimidazol-1-yl)propyl]-N-ethylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-acetyl-N'-[3-(benzimidazol-1-yl)propyl]-N-ethylpiperazine-1-carboximidamide?
The canonical SMILES for 4-acetyl-N'-[3-(benzimidazol-1-yl)propyl]-N-ethylpiperazine-1-carboximidamide is CCN/C(=N\CCCn1cnc2ccccc21)N1CCN(C(C)=O)CC1.
What is the InChIKey of 4-acetyl-N'-[3-(benzimidazol-1-yl)propyl]-N-ethylpiperazine-1-carboximidamide?
The InChIKey is JCCTVCPRQHHLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O/c1-3-20-19(24-13-11-23(12-14-24)16(2)26)21-9-6-10-25-15-22-17-7-4-5-8-18(17)25/h4-5,7-8,15H,3,6,9-14H2,1-2H3,(H,20,21).
What are the key properties of 4-acetyl-N'-[3-(benzimidazol-1-yl)propyl]-N-ethylpiperazine-1-carboximidamide?
4-acetyl-N'-[3-(benzimidazol-1-yl)propyl]-N-ethylpiperazine-1-carboximidamide has a molecular weight of 356.47 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N'-[3-(benzimidazol-1-yl)propyl]-N-ethylpiperazine-1-carboximidamide is sourced from PubChem (CID 110963601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).