N-[3-(benzimidazol-1-yl)propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide

C21H26N6O2 — CID 111167463

IUPACN-[3-(benzimidazol-1-yl)propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(/NCCCn1cnc2ccccc21)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C21H26N6O2/c1-22-21(23-9-5-10-27-16-24-17-6-2-3-7-18(17)27)26-13-11-25(12-14-26)20(28)19-8-4-15-29-19/h2-4,6-8,15-16H,5,9-14H2,1H3,(H,22,23)
InChIKeyLQSQOECYPNQDIX-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.05
Rot. Bonds5

About N-[3-(benzimidazol-1-yl)propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide

N-[3-(benzimidazol-1-yl)propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide (PubChem CID 111167463) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is N-[3-(benzimidazol-1-yl)propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[3-(benzimidazol-1-yl)propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
PubChem CID111167463
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC NameN-[3-(benzimidazol-1-yl)propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(/NCCCn1cnc2ccccc21)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C21H26N6O2/c1-22-21(23-9-5-10-27-16-24-17-6-2-3-7-18(17)27)26-13-11-25(12-14-26)20(28)19-8-4-15-29-19/h2-4,6-8,15-16H,5,9-14H2,1H3,(H,22,23)
InChIKeyLQSQOECYPNQDIX-UHFFFAOYSA-N
XLogP2.05
TPSA78.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.05
H-Bond Donors ≤ 51
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

N-butyl-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111166854
4-(furan-2-carbonyl)-N'-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]piperazine-1-carboximidamide
CID 111168013
N-[3-[ethylsulfonyl(methyl)amino]propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 111167903
4-(furan-2-carbonyl)-N'-methyl-N-(3-methylbutyl)piperazine-1-carboximidamide
CID 111168423
N-[3-(benzenesulfonyl)propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111167110
4-(furan-2-carbonyl)-N'-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 119130518
N-[3-(N-ethylanilino)propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111166874
N-[3-(benzimidazol-1-yl)propyl]-6-(furan-2-carbonyl)-7,8-dihydro-5H-1,6-naphthyridine-8-carboxamide
CID 91949351
4-(furan-2-carbonyl)-N-(2-imidazol-1-ylethyl)-N'-methylpiperazine-1-carboximidamide
CID 111166861
4-(furan-2-carbonyl)-N-[3-(4-methoxyphenoxy)propyl]-N'-methylpiperazine-1-carboximidamide
CID 111167107
4-(furan-2-carbonyl)-N-[2-(furan-2-yl)ethyl]-N'-methylpiperazine-1-carboximidamide
CID 111168515
4-(furan-2-carbonyl)-N'-methyl-N-(2-morpholin-4-ylethyl)piperazine-1-carboximidamide
CID 119130385

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzimidazol-1-yl)propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of N-[3-(benzimidazol-1-yl)propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide (CID 111167463) is N-[3-(benzimidazol-1-yl)propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for N-[3-(benzimidazol-1-yl)propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for N-[3-(benzimidazol-1-yl)propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide is C/N=C(/NCCCn1cnc2ccccc21)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of N-[3-(benzimidazol-1-yl)propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide?
The InChIKey is LQSQOECYPNQDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-22-21(23-9-5-10-27-16-24-17-6-2-3-7-18(17)27)26-13-11-25(12-14-26)20(28)19-8-4-15-29-19/h2-4,6-8,15-16H,5,9-14H2,1H3,(H,22,23).
What are the key properties of N-[3-(benzimidazol-1-yl)propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide?
N-[3-(benzimidazol-1-yl)propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide has a molecular weight of 394.48 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzimidazol-1-yl)propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 111167463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).