N-[3-(benzimidazol-1-yl)propyl]-N',4-dimethylpiperidine-1-carboximidamide

C18H27N5 — CID 111211637

IUPACN-[3-(benzimidazol-1-yl)propyl]-N',4-dimethylpiperidine-1-carboximidamide
SMILESC/N=C(/NCCCn1cnc2ccccc21)N1CCC(C)CC1
InChIInChI=1S/C18H27N5/c1-15-8-12-22(13-9-15)18(19-2)20-10-5-11-23-14-21-16-6-3-4-7-17(16)23/h3-4,6-7,14-15H,5,8-13H2,1-2H3,(H,19,20)
InChIKeyZOEOCGSXIVHQHN-UHFFFAOYSA-N
MW313.45 g/mol
LogP2.73
Rot. Bonds4

About N-[3-(benzimidazol-1-yl)propyl]-N',4-dimethylpiperidine-1-carboximidamide

N-[3-(benzimidazol-1-yl)propyl]-N',4-dimethylpiperidine-1-carboximidamide (PubChem CID 111211637) has the molecular formula C18H27N5 and a molecular weight of 313.45 g/mol. Its IUPAC name is N-[3-(benzimidazol-1-yl)propyl]-N',4-dimethylpiperidine-1-carboximidamide.

Molecular Properties

Compound NameN-[3-(benzimidazol-1-yl)propyl]-N',4-dimethylpiperidine-1-carboximidamide
PubChem CID111211637
Molecular FormulaC18H27N5
Molecular Weight313.45 g/mol
Exact Mass313.23
IUPAC NameN-[3-(benzimidazol-1-yl)propyl]-N',4-dimethylpiperidine-1-carboximidamide
SMILESC/N=C(/NCCCn1cnc2ccccc21)N1CCC(C)CC1
InChIInChI=1S/C18H27N5/c1-15-8-12-22(13-9-15)18(19-2)20-10-5-11-23-14-21-16-6-3-4-7-17(16)23/h3-4,6-7,14-15H,5,8-13H2,1-2H3,(H,19,20)
InChIKeyZOEOCGSXIVHQHN-UHFFFAOYSA-N
XLogP2.73
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-ethyl-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 111209996
N-[3-(benzimidazol-1-yl)propyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111746798
N-[3-(benzimidazol-1-yl)propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 111167463
ethyl 1-[N-[3-(benzimidazol-1-yl)propyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994578
N-[3-(benzimidazol-1-yl)propyl]-4-methylcyclohexan-1-amine
CID 28660029
N',4-dimethyl-N-[4-(2-oxo-1-pyridinyl)butyl]piperidine-1-carboximidamide
CID 111210589
N',4-dimethyl-N-(3-phenylpropyl)piperidine-1-carboximidamide
CID 111210681
N'-[3-(benzimidazol-1-yl)propyl]-N-ethyl-3-methylpiperidine-1-carboximidamide
CID 111145476
1-[3-(benzimidazol-1-yl)propyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine
CID 110987006
N',4-dimethyl-N-[3-(4-phenylpiperazin-1-yl)propyl]piperidine-1-carboximidamide
CID 111210597
N'-[3-(benzimidazol-1-yl)propyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111145475
N',4-dimethyl-N-[4-(pyridin-2-ylamino)butyl]piperidine-1-carboximidamide;hydroiodide
CID 111209976

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzimidazol-1-yl)propyl]-N',4-dimethylpiperidine-1-carboximidamide?
The IUPAC name of N-[3-(benzimidazol-1-yl)propyl]-N',4-dimethylpiperidine-1-carboximidamide (CID 111211637) is N-[3-(benzimidazol-1-yl)propyl]-N',4-dimethylpiperidine-1-carboximidamide.
What is the SMILES notation for N-[3-(benzimidazol-1-yl)propyl]-N',4-dimethylpiperidine-1-carboximidamide?
The canonical SMILES for N-[3-(benzimidazol-1-yl)propyl]-N',4-dimethylpiperidine-1-carboximidamide is C/N=C(/NCCCn1cnc2ccccc21)N1CCC(C)CC1.
What is the InChIKey of N-[3-(benzimidazol-1-yl)propyl]-N',4-dimethylpiperidine-1-carboximidamide?
The InChIKey is ZOEOCGSXIVHQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5/c1-15-8-12-22(13-9-15)18(19-2)20-10-5-11-23-14-21-16-6-3-4-7-17(16)23/h3-4,6-7,14-15H,5,8-13H2,1-2H3,(H,19,20).
What are the key properties of N-[3-(benzimidazol-1-yl)propyl]-N',4-dimethylpiperidine-1-carboximidamide?
N-[3-(benzimidazol-1-yl)propyl]-N',4-dimethylpiperidine-1-carboximidamide has a molecular weight of 313.45 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzimidazol-1-yl)propyl]-N',4-dimethylpiperidine-1-carboximidamide is sourced from PubChem (CID 111211637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).