N-[1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine

C29H33FN4O2 — CID 12891610

IUPACN-[1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine
SMILESCOc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1OC
InChIInChI=1S/C29H33FN4O2/c1-35-27-12-9-21(19-28(27)36-2)13-16-33-17-14-24(15-18-33)31-29-32-25-5-3-4-6-26(25)34(29)20-22-7-10-23(30)11-8-22/h3-12,19,24H,13-18,20H2,1-2H3,(H,31,32)
InChIKeyZUBVETSBKYKTPS-UHFFFAOYSA-N
MW488.61 g/mol
LogP5.36
Rot. Bonds9

About N-[1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine

N-[1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine (PubChem CID 12891610) has the molecular formula C29H33FN4O2 and a molecular weight of 488.61 g/mol. Its IUPAC name is N-[1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine.

Molecular Properties

Compound NameN-[1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine
PubChem CID12891610
Molecular FormulaC29H33FN4O2
Molecular Weight488.61 g/mol
Exact Mass488.26
IUPAC NameN-[1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine
SMILESCOc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1OC
InChIInChI=1S/C29H33FN4O2/c1-35-27-12-9-21(19-28(27)36-2)13-16-33-17-14-24(15-18-33)31-29-32-25-5-3-4-6-26(25)34(29)20-22-7-10-23(30)11-8-22/h3-12,19,24H,13-18,20H2,1-2H3,(H,31,32)
InChIKeyZUBVETSBKYKTPS-UHFFFAOYSA-N
XLogP5.36
TPSA51.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.61
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine?
The IUPAC name of N-[1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine (CID 12891610) is N-[1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine.
What is the SMILES notation for N-[1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine?
The canonical SMILES for N-[1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine is COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1OC.
What is the InChIKey of N-[1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine?
The InChIKey is ZUBVETSBKYKTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN4O2/c1-35-27-12-9-21(19-28(27)36-2)13-16-33-17-14-24(15-18-33)31-29-32-25-5-3-4-6-26(25)34(29)20-22-7-10-23(30)11-8-22/h3-12,19,24H,13-18,20H2,1-2H3,(H,31,32).
What are the key properties of N-[1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine?
N-[1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine has a molecular weight of 488.61 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine is sourced from PubChem (CID 12891610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).