N-[3-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]propyl]-4-fluoroaniline

C23H29FN4 — CID 58599524

IUPACN-[3-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]propyl]-4-fluoroaniline
SMILESCCc1nc2ccccc2n1C1CCN(CCCNc2ccc(F)cc2)CC1
InChIInChI=1S/C23H29FN4/c1-2-23-26-21-6-3-4-7-22(21)28(23)20-12-16-27(17-13-20)15-5-14-25-19-10-8-18(24)9-11-19/h3-4,6-11,20,25H,2,5,12-17H2,1H3
InChIKeyGGCJTBKMFKOGMI-UHFFFAOYSA-N
MW380.51 g/mol
LogP4.88
Rot. Bonds7

About N-[3-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]propyl]-4-fluoroaniline

N-[3-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]propyl]-4-fluoroaniline (PubChem CID 58599524) has the molecular formula C23H29FN4 and a molecular weight of 380.51 g/mol. Its IUPAC name is N-[3-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]propyl]-4-fluoroaniline.

Molecular Properties

Compound NameN-[3-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]propyl]-4-fluoroaniline
PubChem CID58599524
Molecular FormulaC23H29FN4
Molecular Weight380.51 g/mol
Exact Mass380.24
IUPAC NameN-[3-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]propyl]-4-fluoroaniline
SMILESCCc1nc2ccccc2n1C1CCN(CCCNc2ccc(F)cc2)CC1
InChIInChI=1S/C23H29FN4/c1-2-23-26-21-6-3-4-7-22(21)28(23)20-12-16-27(17-13-20)15-5-14-25-19-10-8-18(24)9-11-19/h3-4,6-11,20,25H,2,5,12-17H2,1H3
InChIKeyGGCJTBKMFKOGMI-UHFFFAOYSA-N
XLogP4.88
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]propyl]-4-fluoroaniline?
The IUPAC name of N-[3-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]propyl]-4-fluoroaniline (CID 58599524) is N-[3-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]propyl]-4-fluoroaniline.
What is the SMILES notation for N-[3-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]propyl]-4-fluoroaniline?
The canonical SMILES for N-[3-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]propyl]-4-fluoroaniline is CCc1nc2ccccc2n1C1CCN(CCCNc2ccc(F)cc2)CC1.
What is the InChIKey of N-[3-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]propyl]-4-fluoroaniline?
The InChIKey is GGCJTBKMFKOGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4/c1-2-23-26-21-6-3-4-7-22(21)28(23)20-12-16-27(17-13-20)15-5-14-25-19-10-8-18(24)9-11-19/h3-4,6-11,20,25H,2,5,12-17H2,1H3.
What are the key properties of N-[3-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]propyl]-4-fluoroaniline?
N-[3-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]propyl]-4-fluoroaniline has a molecular weight of 380.51 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]propyl]-4-fluoroaniline is sourced from PubChem (CID 58599524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).