N-[1-(4-aminobutyl)piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine;trihydrochloride

C23H33Cl3FN5 — CID 156621011

IUPACN-[1-(4-aminobutyl)piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine;trihydrochloride
SMILESCl.Cl.Cl.NCCCCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C23H30FN5.3ClH/c24-19-9-7-18(8-10-19)17-29-22-6-2-1-5-21(22)27-23(29)26-20-11-15-28(16-12-20)14-4-3-13-25;;;/h1-2,5-10,20H,3-4,11-17,25H2,(H,26,27);3*1H
InChIKeyAAYNJIJQKHSWJZ-UHFFFAOYSA-N
MW504.91 g/mol
LogP5.10
Rot. Bonds8

About N-[1-(4-aminobutyl)piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine;trihydrochloride

N-[1-(4-aminobutyl)piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine;trihydrochloride (PubChem CID 156621011) has the molecular formula C23H33Cl3FN5 and a molecular weight of 504.91 g/mol. Its IUPAC name is N-[1-(4-aminobutyl)piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine;trihydrochloride.

Molecular Properties

Compound NameN-[1-(4-aminobutyl)piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine;trihydrochloride
PubChem CID156621011
Molecular FormulaC23H33Cl3FN5
Molecular Weight504.91 g/mol
Exact Mass503.18
IUPAC NameN-[1-(4-aminobutyl)piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine;trihydrochloride
SMILESCl.Cl.Cl.NCCCCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C23H30FN5.3ClH/c24-19-9-7-18(8-10-19)17-29-22-6-2-1-5-21(22)27-23(29)26-20-11-15-28(16-12-20)14-4-3-13-25;;;/h1-2,5-10,20H,3-4,11-17,25H2,(H,26,27);3*1H
InChIKeyAAYNJIJQKHSWJZ-UHFFFAOYSA-N
XLogP5.10
TPSA59.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.91
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[1-(3-aminopropyl)piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine
CID 12891742
1-[(4-fluorophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]benzimidazol-2-amine;hydrochloride
CID 45260440
N-[1-(3-anilinopropyl)piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine
CID 12891570
4-[4-[(1-benzylbenzimidazol-2-yl)amino]piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 12891552
1-[(4-fluorophenyl)methyl]-N-[1-[3-(4-methoxyphenoxy)propyl]piperidin-4-yl]benzimidazol-2-amine
CID 12891548
4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]cyclohexan-1-ol
CID 71649355
1-[(4-fluorophenyl)methyl]-N-[1-[2-(4-prop-2-enoxyphenyl)ethyl]piperidin-4-yl]benzimidazol-2-amine;hydrochloride
CID 45260504
1-[(4-fluorophenyl)methyl]-N-[1-[2-(3-methoxyphenyl)ethyl]piperidin-4-yl]benzimidazol-2-amine;hydrochloride
CID 45260437
1-[(4-fluorophenyl)methyl]-N-piperidin-4-ylbenzimidazol-2-amine;dihydrobromide
CID 3018631
1-ethyl-4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]tetrazol-5-one
CID 12891603
N-[1-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]propan-2-ylidene]hydroxylamine
CID 151889884
1-[4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenyl]-3-methylsulfanylurea
CID 88609606

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-aminobutyl)piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine;trihydrochloride?
The IUPAC name of N-[1-(4-aminobutyl)piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine;trihydrochloride (CID 156621011) is N-[1-(4-aminobutyl)piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine;trihydrochloride.
What is the SMILES notation for N-[1-(4-aminobutyl)piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine;trihydrochloride?
The canonical SMILES for N-[1-(4-aminobutyl)piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine;trihydrochloride is Cl.Cl.Cl.NCCCCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1.
What is the InChIKey of N-[1-(4-aminobutyl)piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine;trihydrochloride?
The InChIKey is AAYNJIJQKHSWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN5.3ClH/c24-19-9-7-18(8-10-19)17-29-22-6-2-1-5-21(22)27-23(29)26-20-11-15-28(16-12-20)14-4-3-13-25;;;/h1-2,5-10,20H,3-4,11-17,25H2,(H,26,27);3*1H.
What are the key properties of N-[1-(4-aminobutyl)piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine;trihydrochloride?
N-[1-(4-aminobutyl)piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine;trihydrochloride has a molecular weight of 504.91 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-aminobutyl)piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine;trihydrochloride is sourced from PubChem (CID 156621011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).