(1S)-1-[1-[3-(2-piperazin-1-ylphenyl)phenyl]benzimidazol-5-yl]ethanamine

C25H27N5 — CID 67095861

IUPAC(1S)-1-[1-[3-(2-piperazin-1-ylphenyl)phenyl]benzimidazol-5-yl]ethanamine
SMILESC[C@H](N)c1ccc2c(c1)ncn2-c1cccc(-c2ccccc2N2CCNCC2)c1
InChIInChI=1S/C25H27N5/c1-18(26)19-9-10-25-23(16-19)28-17-30(25)21-6-4-5-20(15-21)22-7-2-3-8-24(22)29-13-11-27-12-14-29/h2-10,15-18,27H,11-14,26H2,1H3/t18-/m0/s1
InChIKeyWXYBWPPRLHMCCR-SFHVURJKSA-N
MW397.53 g/mol
LogP4.12
Rot. Bonds4

About (1S)-1-[1-[3-(2-piperazin-1-ylphenyl)phenyl]benzimidazol-5-yl]ethanamine

(1S)-1-[1-[3-(2-piperazin-1-ylphenyl)phenyl]benzimidazol-5-yl]ethanamine (PubChem CID 67095861) has the molecular formula C25H27N5 and a molecular weight of 397.53 g/mol. Its IUPAC name is (1S)-1-[1-[3-(2-piperazin-1-ylphenyl)phenyl]benzimidazol-5-yl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[1-[3-(2-piperazin-1-ylphenyl)phenyl]benzimidazol-5-yl]ethanamine
PubChem CID67095861
Molecular FormulaC25H27N5
Molecular Weight397.53 g/mol
Exact Mass397.23
IUPAC Name(1S)-1-[1-[3-(2-piperazin-1-ylphenyl)phenyl]benzimidazol-5-yl]ethanamine
SMILESC[C@H](N)c1ccc2c(c1)ncn2-c1cccc(-c2ccccc2N2CCNCC2)c1
InChIInChI=1S/C25H27N5/c1-18(26)19-9-10-25-23(16-19)28-17-30(25)21-6-4-5-20(15-21)22-7-2-3-8-24(22)29-13-11-27-12-14-29/h2-10,15-18,27H,11-14,26H2,1H3/t18-/m0/s1
InChIKeyWXYBWPPRLHMCCR-SFHVURJKSA-N
XLogP4.12
TPSA59.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[1-[3-(2-piperazin-1-ylphenyl)phenyl]benzimidazol-5-yl]ethanamine?
The IUPAC name of (1S)-1-[1-[3-(2-piperazin-1-ylphenyl)phenyl]benzimidazol-5-yl]ethanamine (CID 67095861) is (1S)-1-[1-[3-(2-piperazin-1-ylphenyl)phenyl]benzimidazol-5-yl]ethanamine.
What is the SMILES notation for (1S)-1-[1-[3-(2-piperazin-1-ylphenyl)phenyl]benzimidazol-5-yl]ethanamine?
The canonical SMILES for (1S)-1-[1-[3-(2-piperazin-1-ylphenyl)phenyl]benzimidazol-5-yl]ethanamine is C[C@H](N)c1ccc2c(c1)ncn2-c1cccc(-c2ccccc2N2CCNCC2)c1.
What is the InChIKey of (1S)-1-[1-[3-(2-piperazin-1-ylphenyl)phenyl]benzimidazol-5-yl]ethanamine?
The InChIKey is WXYBWPPRLHMCCR-SFHVURJKSA-N. The full InChI is InChI=1S/C25H27N5/c1-18(26)19-9-10-25-23(16-19)28-17-30(25)21-6-4-5-20(15-21)22-7-2-3-8-24(22)29-13-11-27-12-14-29/h2-10,15-18,27H,11-14,26H2,1H3/t18-/m0/s1.
What are the key properties of (1S)-1-[1-[3-(2-piperazin-1-ylphenyl)phenyl]benzimidazol-5-yl]ethanamine?
(1S)-1-[1-[3-(2-piperazin-1-ylphenyl)phenyl]benzimidazol-5-yl]ethanamine has a molecular weight of 397.53 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[1-[3-(2-piperazin-1-ylphenyl)phenyl]benzimidazol-5-yl]ethanamine is sourced from PubChem (CID 67095861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).