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

C27H30ClFN4 — CID 45260440

IUPAC1-[(4-fluorophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]benzimidazol-2-amine;hydrochloride
SMILESCl.Fc1ccc(Cn2c(NC3CCN(CCc4ccccc4)CC3)nc3ccccc32)cc1
InChIInChI=1S/C27H29FN4.ClH/c28-23-12-10-22(11-13-23)20-32-26-9-5-4-8-25(26)30-27(32)29-24-15-18-31(19-16-24)17-14-21-6-2-1-3-7-21;/h1-13,24H,14-20H2,(H,29,30);1H
InChIKeyZROGKBMDNYYVIS-UHFFFAOYSA-N
MW465.02 g/mol
LogP5.76
Rot. Bonds7

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

1-[(4-fluorophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]benzimidazol-2-amine;hydrochloride (PubChem CID 45260440) has the molecular formula C27H30ClFN4 and a molecular weight of 465.02 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]benzimidazol-2-amine;hydrochloride.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]benzimidazol-2-amine;hydrochloride
PubChem CID45260440
Molecular FormulaC27H30ClFN4
Molecular Weight465.02 g/mol
Exact Mass464.21
IUPAC Name1-[(4-fluorophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]benzimidazol-2-amine;hydrochloride
SMILESCl.Fc1ccc(Cn2c(NC3CCN(CCc4ccccc4)CC3)nc3ccccc32)cc1
InChIInChI=1S/C27H29FN4.ClH/c28-23-12-10-22(11-13-23)20-32-26-9-5-4-8-25(26)30-27(32)29-24-15-18-31(19-16-24)17-14-21-6-2-1-3-7-21;/h1-13,24H,14-20H2,(H,29,30);1H
InChIKeyZROGKBMDNYYVIS-UHFFFAOYSA-N
XLogP5.76
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.02
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
N-[1-(4-aminobutyl)piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine;trihydrochloride
CID 156621011
N-[1-(3-aminopropyl)piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine
CID 12891742
N-[1-(3-anilinopropyl)piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine
CID 12891570
1-[4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenyl]-3-methylsulfanylurea
CID 88609606
[4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 164611895
4-[4-[(1-benzylbenzimidazol-2-yl)amino]piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 12891552
1-benzyl-N-[1-(2-thiophen-2-ylethyl)piperidin-4-yl]benzimidazol-2-amine;dihydrochloride
CID 23345124
4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]cyclohexan-1-ol
CID 71649355
1-[(4-fluorophenyl)methyl]-N-[1-[3-(4-methoxyphenoxy)propyl]piperidin-4-yl]benzimidazol-2-amine
CID 12891548
(E)-but-2-enedioic acid;3-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]quinoline-2-carboxylic acid
CID 67908825

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]benzimidazol-2-amine;hydrochloride?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]benzimidazol-2-amine;hydrochloride (CID 45260440) is 1-[(4-fluorophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]benzimidazol-2-amine;hydrochloride.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]benzimidazol-2-amine;hydrochloride?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]benzimidazol-2-amine;hydrochloride is Cl.Fc1ccc(Cn2c(NC3CCN(CCc4ccccc4)CC3)nc3ccccc32)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]benzimidazol-2-amine;hydrochloride?
The InChIKey is ZROGKBMDNYYVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4.ClH/c28-23-12-10-22(11-13-23)20-32-26-9-5-4-8-25(26)30-27(32)29-24-15-18-31(19-16-24)17-14-21-6-2-1-3-7-21;/h1-13,24H,14-20H2,(H,29,30);1H.
What are the key properties of 1-[(4-fluorophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]benzimidazol-2-amine;hydrochloride?
1-[(4-fluorophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]benzimidazol-2-amine;hydrochloride has a molecular weight of 465.02 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]benzimidazol-2-amine;hydrochloride is sourced from PubChem (CID 45260440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).