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

C22H27FN6 — CID 111164931

IUPACN-[3-(1H-benzimidazol-2-yl)propyl]-4-(4-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(/NCCCc1nc2ccccc2[nH]1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H27FN6/c1-24-22(25-12-4-7-21-26-19-5-2-3-6-20(19)27-21)29-15-13-28(14-16-29)18-10-8-17(23)9-11-18/h2-3,5-6,8-11H,4,7,12-16H2,1H3,(H,24,25)(H,26,27)
InChIKeyIMDQVZBABIMASV-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.03
Rot. Bonds5

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

N-[3-(1H-benzimidazol-2-yl)propyl]-4-(4-fluorophenyl)-N'-methylpiperazine-1-carboximidamide (PubChem CID 111164931) has the molecular formula C22H27FN6 and a molecular weight of 394.50 g/mol. Its IUPAC name is N-[3-(1H-benzimidazol-2-yl)propyl]-4-(4-fluorophenyl)-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[3-(1H-benzimidazol-2-yl)propyl]-4-(4-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
PubChem CID111164931
Molecular FormulaC22H27FN6
Molecular Weight394.50 g/mol
Exact Mass394.23
IUPAC NameN-[3-(1H-benzimidazol-2-yl)propyl]-4-(4-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(/NCCCc1nc2ccccc2[nH]1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H27FN6/c1-24-22(25-12-4-7-21-26-19-5-2-3-6-20(19)27-21)29-15-13-28(14-16-29)18-10-8-17(23)9-11-18/h2-3,5-6,8-11H,4,7,12-16H2,1H3,(H,24,25)(H,26,27)
InChIKeyIMDQVZBABIMASV-UHFFFAOYSA-N
XLogP3.03
TPSA59.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.03
H-Bond Donors ≤ 52
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-[2-(1H-benzimidazol-2-yl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111184853
N'-[3-(1H-benzimidazol-2-yl)propyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111064225
N-[3-(1H-benzimidazol-2-yl)propyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442930
N-[3-(1H-benzimidazol-2-yl)propyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109488624
N-[3-(1H-benzimidazol-2-yl)propyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
CID 109453027
1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111232216
N-[3-(1H-benzimidazol-2-yl)propyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269294
N-[3-(1H-benzimidazol-2-yl)propyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111746443
N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-4-pyridin-4-ylpiperazine-1-carboxamide
CID 122568490
1-[3-(azepan-1-yl)propyl]-3-[3-(1H-benzimidazol-2-yl)propyl]-2-methylguanidine;hydroiodide
CID 111324965
4-(4-acetyl-2-fluorophenyl)-N-[3-(1H-benzimidazol-2-yl)propyl]piperazine-1-carboxamide
CID 24612804
4-(4-fluorophenyl)-N'-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]piperazine-1-carboximidamide;hydroiodide
CID 111164936

Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-benzimidazol-2-yl)propyl]-4-(4-fluorophenyl)-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of N-[3-(1H-benzimidazol-2-yl)propyl]-4-(4-fluorophenyl)-N'-methylpiperazine-1-carboximidamide (CID 111164931) is N-[3-(1H-benzimidazol-2-yl)propyl]-4-(4-fluorophenyl)-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for N-[3-(1H-benzimidazol-2-yl)propyl]-4-(4-fluorophenyl)-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for N-[3-(1H-benzimidazol-2-yl)propyl]-4-(4-fluorophenyl)-N'-methylpiperazine-1-carboximidamide is C/N=C(/NCCCc1nc2ccccc2[nH]1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of N-[3-(1H-benzimidazol-2-yl)propyl]-4-(4-fluorophenyl)-N'-methylpiperazine-1-carboximidamide?
The InChIKey is IMDQVZBABIMASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6/c1-24-22(25-12-4-7-21-26-19-5-2-3-6-20(19)27-21)29-15-13-28(14-16-29)18-10-8-17(23)9-11-18/h2-3,5-6,8-11H,4,7,12-16H2,1H3,(H,24,25)(H,26,27).
What are the key properties of N-[3-(1H-benzimidazol-2-yl)propyl]-4-(4-fluorophenyl)-N'-methylpiperazine-1-carboximidamide?
N-[3-(1H-benzimidazol-2-yl)propyl]-4-(4-fluorophenyl)-N'-methylpiperazine-1-carboximidamide has a molecular weight of 394.50 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-benzimidazol-2-yl)propyl]-4-(4-fluorophenyl)-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 111164931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).