1-tert-butyl-3-[2-hydroxy-3-(methylamino)-1-phenylpropyl]benzimidazol-2-one;hydrochloride

C21H28ClN3O2 — CID 68904633

IUPAC1-tert-butyl-3-[2-hydroxy-3-(methylamino)-1-phenylpropyl]benzimidazol-2-one;hydrochloride
SMILESCNCC(O)C(c1ccccc1)n1c(=O)n(C(C)(C)C)c2ccccc21.Cl
InChIInChI=1S/C21H27N3O2.ClH/c1-21(2,3)24-17-13-9-8-12-16(17)23(20(24)26)19(18(25)14-22-4)15-10-6-5-7-11-15;/h5-13,18-19,22,25H,14H2,1-4H3;1H
InChIKeyFMDNHBVPRHEPFV-UHFFFAOYSA-N
MW389.93 g/mol
LogP3.15
Rot. Bonds5

About 1-tert-butyl-3-[2-hydroxy-3-(methylamino)-1-phenylpropyl]benzimidazol-2-one;hydrochloride

1-tert-butyl-3-[2-hydroxy-3-(methylamino)-1-phenylpropyl]benzimidazol-2-one;hydrochloride (PubChem CID 68904633) has the molecular formula C21H28ClN3O2 and a molecular weight of 389.93 g/mol. Its IUPAC name is 1-tert-butyl-3-[2-hydroxy-3-(methylamino)-1-phenylpropyl]benzimidazol-2-one;hydrochloride.

Molecular Properties

Compound Name1-tert-butyl-3-[2-hydroxy-3-(methylamino)-1-phenylpropyl]benzimidazol-2-one;hydrochloride
PubChem CID68904633
Molecular FormulaC21H28ClN3O2
Molecular Weight389.93 g/mol
Exact Mass389.19
IUPAC Name1-tert-butyl-3-[2-hydroxy-3-(methylamino)-1-phenylpropyl]benzimidazol-2-one;hydrochloride
SMILESCNCC(O)C(c1ccccc1)n1c(=O)n(C(C)(C)C)c2ccccc21.Cl
InChIInChI=1S/C21H27N3O2.ClH/c1-21(2,3)24-17-13-9-8-12-16(17)23(20(24)26)19(18(25)14-22-4)15-10-6-5-7-11-15;/h5-13,18-19,22,25H,14H2,1-4H3;1H
InChIKeyFMDNHBVPRHEPFV-UHFFFAOYSA-N
XLogP3.15
TPSA59.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.93
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,2R)-1-indol-1-yl-3-(methylamino)-1-phenylpropan-2-ol;hydrochloride
CID 68906230
(1S,2R)-1-(4-aminoindol-1-yl)-3-(methylamino)-1-phenylpropan-2-ol
CID 89197356
(1S,2R)-3-(methylamino)-1-phenyl-1-(4-phenylmethoxyindol-1-yl)propan-2-ol;hydrochloride
CID 69456550
4-fluoro-3-[(1S,2S)-1-(3-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]-1-phenylbenzimidazol-2-one
CID 69158370
5-bromo-1-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3,3-dimethylindol-2-one;hydrochloride
CID 68903999
1-(4-methoxyindol-1-yl)-3-(methylamino)-1-phenylpropan-2-ol
CID 11645255
7-fluoro-1-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3,3-dimethylindol-2-one
CID 68904155
(1S,2R)-3-(methylamino)-1-(5-methylindol-1-yl)-1-phenylpropan-2-ol;hydrochloride
CID 68906029
1-ethyl-4-fluoro-3-[(1S,2S)-1-(3-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]benzimidazol-2-one
CID 68904134
1-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]indol-5-ol
CID 69159022
1-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3,3-dimethyl-5-phenylmethoxyindol-2-one;hydrochloride
CID 69456962
(1S,2R)-3-(methylamino)-1-(7-methyl-2,3-dihydroindol-1-yl)-1-phenylpropan-2-ol;hydrochloride
CID 68903082

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[2-hydroxy-3-(methylamino)-1-phenylpropyl]benzimidazol-2-one;hydrochloride?
The IUPAC name of 1-tert-butyl-3-[2-hydroxy-3-(methylamino)-1-phenylpropyl]benzimidazol-2-one;hydrochloride (CID 68904633) is 1-tert-butyl-3-[2-hydroxy-3-(methylamino)-1-phenylpropyl]benzimidazol-2-one;hydrochloride.
What is the SMILES notation for 1-tert-butyl-3-[2-hydroxy-3-(methylamino)-1-phenylpropyl]benzimidazol-2-one;hydrochloride?
The canonical SMILES for 1-tert-butyl-3-[2-hydroxy-3-(methylamino)-1-phenylpropyl]benzimidazol-2-one;hydrochloride is CNCC(O)C(c1ccccc1)n1c(=O)n(C(C)(C)C)c2ccccc21.Cl.
What is the InChIKey of 1-tert-butyl-3-[2-hydroxy-3-(methylamino)-1-phenylpropyl]benzimidazol-2-one;hydrochloride?
The InChIKey is FMDNHBVPRHEPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2.ClH/c1-21(2,3)24-17-13-9-8-12-16(17)23(20(24)26)19(18(25)14-22-4)15-10-6-5-7-11-15;/h5-13,18-19,22,25H,14H2,1-4H3;1H.
What are the key properties of 1-tert-butyl-3-[2-hydroxy-3-(methylamino)-1-phenylpropyl]benzimidazol-2-one;hydrochloride?
1-tert-butyl-3-[2-hydroxy-3-(methylamino)-1-phenylpropyl]benzimidazol-2-one;hydrochloride has a molecular weight of 389.93 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[2-hydroxy-3-(methylamino)-1-phenylpropyl]benzimidazol-2-one;hydrochloride is sourced from PubChem (CID 68904633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).