1-[(4-fluorophenyl)methyl]-N-[1-[3-(4-methoxyphenoxy)propyl]piperidin-4-yl]benzimidazol-2-amine

C29H33FN4O2 — CID 12891548

IUPAC1-[(4-fluorophenyl)methyl]-N-[1-[3-(4-methoxyphenoxy)propyl]piperidin-4-yl]benzimidazol-2-amine
SMILESCOc1ccc(OCCCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C29H33FN4O2/c1-35-25-11-13-26(14-12-25)36-20-4-17-33-18-15-24(16-19-33)31-29-32-27-5-2-3-6-28(27)34(29)21-22-7-9-23(30)10-8-22/h2-3,5-14,24H,4,15-21H2,1H3,(H,31,32)
InChIKeyRONIMSYKESHVMU-UHFFFAOYSA-N
MW488.61 g/mol
LogP5.58
Rot. Bonds10

About 1-[(4-fluorophenyl)methyl]-N-[1-[3-(4-methoxyphenoxy)propyl]piperidin-4-yl]benzimidazol-2-amine

1-[(4-fluorophenyl)methyl]-N-[1-[3-(4-methoxyphenoxy)propyl]piperidin-4-yl]benzimidazol-2-amine (PubChem CID 12891548) has the molecular formula C29H33FN4O2 and a molecular weight of 488.61 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-N-[1-[3-(4-methoxyphenoxy)propyl]piperidin-4-yl]benzimidazol-2-amine.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-N-[1-[3-(4-methoxyphenoxy)propyl]piperidin-4-yl]benzimidazol-2-amine
PubChem CID12891548
Molecular FormulaC29H33FN4O2
Molecular Weight488.61 g/mol
Exact Mass488.26
IUPAC Name1-[(4-fluorophenyl)methyl]-N-[1-[3-(4-methoxyphenoxy)propyl]piperidin-4-yl]benzimidazol-2-amine
SMILESCOc1ccc(OCCCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C29H33FN4O2/c1-35-25-11-13-26(14-12-25)36-20-4-17-33-18-15-24(16-19-33)31-29-32-27-5-2-3-6-28(27)34(29)21-22-7-9-23(30)10-8-22/h2-3,5-14,24H,4,15-21H2,1H3,(H,31,32)
InChIKeyRONIMSYKESHVMU-UHFFFAOYSA-N
XLogP5.58
TPSA51.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.61
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(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
1-[(4-fluorophenyl)methyl]-N-[1-[2-(4-prop-2-enoxyphenyl)ethyl]piperidin-4-yl]benzimidazol-2-amine;hydrochloride
CID 45260504
N-[1-(3-anilinopropyl)piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine
CID 12891570
1-[(4-fluorophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]benzimidazol-2-amine;hydrochloride
CID 45260440
1-[(4-fluorophenyl)methyl]-N-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-5,6-dimethylbenzimidazol-2-amine
CID 58580490
4-[4-[(1-benzylbenzimidazol-2-yl)amino]piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 12891552
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
4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]cyclohexan-1-ol
CID 71649355
1-[(4-fluorophenyl)methyl]-N-piperidin-4-ylbenzimidazol-2-amine;dihydrobromide
CID 3018631

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-N-[1-[3-(4-methoxyphenoxy)propyl]piperidin-4-yl]benzimidazol-2-amine?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-N-[1-[3-(4-methoxyphenoxy)propyl]piperidin-4-yl]benzimidazol-2-amine (CID 12891548) is 1-[(4-fluorophenyl)methyl]-N-[1-[3-(4-methoxyphenoxy)propyl]piperidin-4-yl]benzimidazol-2-amine.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-N-[1-[3-(4-methoxyphenoxy)propyl]piperidin-4-yl]benzimidazol-2-amine?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-N-[1-[3-(4-methoxyphenoxy)propyl]piperidin-4-yl]benzimidazol-2-amine is COc1ccc(OCCCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-N-[1-[3-(4-methoxyphenoxy)propyl]piperidin-4-yl]benzimidazol-2-amine?
The InChIKey is RONIMSYKESHVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN4O2/c1-35-25-11-13-26(14-12-25)36-20-4-17-33-18-15-24(16-19-33)31-29-32-27-5-2-3-6-28(27)34(29)21-22-7-9-23(30)10-8-22/h2-3,5-14,24H,4,15-21H2,1H3,(H,31,32).
What are the key properties of 1-[(4-fluorophenyl)methyl]-N-[1-[3-(4-methoxyphenoxy)propyl]piperidin-4-yl]benzimidazol-2-amine?
1-[(4-fluorophenyl)methyl]-N-[1-[3-(4-methoxyphenoxy)propyl]piperidin-4-yl]benzimidazol-2-amine has a molecular weight of 488.61 g/mol, XLogP of 5.58, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-N-[1-[3-(4-methoxyphenoxy)propyl]piperidin-4-yl]benzimidazol-2-amine is sourced from PubChem (CID 12891548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).