6-bromo-3-(cyclopropylmethyl)-4-[(1S)-1-[(4-phenylpiperidin-4-yl)methoxy]ethyl]-1,2-dihydrobenzimidazole

C25H32BrN3O — CID 67404044

IUPAC6-bromo-3-(cyclopropylmethyl)-4-[(1S)-1-[(4-phenylpiperidin-4-yl)methoxy]ethyl]-1,2-dihydrobenzimidazole
SMILESC[C@H](OCC1(c2ccccc2)CCNCC1)c1cc(Br)cc2c1N(CC1CC1)CN2
InChIInChI=1S/C25H32BrN3O/c1-18(30-16-25(9-11-27-12-10-25)20-5-3-2-4-6-20)22-13-21(26)14-23-24(22)29(17-28-23)15-19-7-8-19/h2-6,13-14,18-19,27-28H,7-12,15-17H2,1H3/t18-/m0/s1
InChIKeyXBEBXCJRODEDDA-SFHVURJKSA-N
MW470.46 g/mol
LogP5.45
Rot. Bonds7

About 6-bromo-3-(cyclopropylmethyl)-4-[(1S)-1-[(4-phenylpiperidin-4-yl)methoxy]ethyl]-1,2-dihydrobenzimidazole

6-bromo-3-(cyclopropylmethyl)-4-[(1S)-1-[(4-phenylpiperidin-4-yl)methoxy]ethyl]-1,2-dihydrobenzimidazole (PubChem CID 67404044) has the molecular formula C25H32BrN3O and a molecular weight of 470.46 g/mol. Its IUPAC name is 6-bromo-3-(cyclopropylmethyl)-4-[(1S)-1-[(4-phenylpiperidin-4-yl)methoxy]ethyl]-1,2-dihydrobenzimidazole.

Molecular Properties

Compound Name6-bromo-3-(cyclopropylmethyl)-4-[(1S)-1-[(4-phenylpiperidin-4-yl)methoxy]ethyl]-1,2-dihydrobenzimidazole
PubChem CID67404044
Molecular FormulaC25H32BrN3O
Molecular Weight470.46 g/mol
Exact Mass469.17
IUPAC Name6-bromo-3-(cyclopropylmethyl)-4-[(1S)-1-[(4-phenylpiperidin-4-yl)methoxy]ethyl]-1,2-dihydrobenzimidazole
SMILESC[C@H](OCC1(c2ccccc2)CCNCC1)c1cc(Br)cc2c1N(CC1CC1)CN2
InChIInChI=1S/C25H32BrN3O/c1-18(30-16-25(9-11-27-12-10-25)20-5-3-2-4-6-20)22-13-21(26)14-23-24(22)29(17-28-23)15-19-7-8-19/h2-6,13-14,18-19,27-28H,7-12,15-17H2,1H3/t18-/m0/s1
InChIKeyXBEBXCJRODEDDA-SFHVURJKSA-N
XLogP5.45
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.46
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(cyclopropylmethyl)-4-[(1S)-1-[(4-phenylpiperidin-4-yl)methoxy]ethyl]-1,2-dihydrobenzimidazole?
The IUPAC name of 6-bromo-3-(cyclopropylmethyl)-4-[(1S)-1-[(4-phenylpiperidin-4-yl)methoxy]ethyl]-1,2-dihydrobenzimidazole (CID 67404044) is 6-bromo-3-(cyclopropylmethyl)-4-[(1S)-1-[(4-phenylpiperidin-4-yl)methoxy]ethyl]-1,2-dihydrobenzimidazole.
What is the SMILES notation for 6-bromo-3-(cyclopropylmethyl)-4-[(1S)-1-[(4-phenylpiperidin-4-yl)methoxy]ethyl]-1,2-dihydrobenzimidazole?
The canonical SMILES for 6-bromo-3-(cyclopropylmethyl)-4-[(1S)-1-[(4-phenylpiperidin-4-yl)methoxy]ethyl]-1,2-dihydrobenzimidazole is C[C@H](OCC1(c2ccccc2)CCNCC1)c1cc(Br)cc2c1N(CC1CC1)CN2.
What is the InChIKey of 6-bromo-3-(cyclopropylmethyl)-4-[(1S)-1-[(4-phenylpiperidin-4-yl)methoxy]ethyl]-1,2-dihydrobenzimidazole?
The InChIKey is XBEBXCJRODEDDA-SFHVURJKSA-N. The full InChI is InChI=1S/C25H32BrN3O/c1-18(30-16-25(9-11-27-12-10-25)20-5-3-2-4-6-20)22-13-21(26)14-23-24(22)29(17-28-23)15-19-7-8-19/h2-6,13-14,18-19,27-28H,7-12,15-17H2,1H3/t18-/m0/s1.
What are the key properties of 6-bromo-3-(cyclopropylmethyl)-4-[(1S)-1-[(4-phenylpiperidin-4-yl)methoxy]ethyl]-1,2-dihydrobenzimidazole?
6-bromo-3-(cyclopropylmethyl)-4-[(1S)-1-[(4-phenylpiperidin-4-yl)methoxy]ethyl]-1,2-dihydrobenzimidazole has a molecular weight of 470.46 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(cyclopropylmethyl)-4-[(1S)-1-[(4-phenylpiperidin-4-yl)methoxy]ethyl]-1,2-dihydrobenzimidazole is sourced from PubChem (CID 67404044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).