hydron;1-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-3-(4-methylphenoxy)propan-2-ol;chloride

C23H31ClN4O3 — CID 655595

IUPAChydron;1-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-3-(4-methylphenoxy)propan-2-ol;chloride
SMILES[Cl-].[H+].[H]/N=c1\n(CCN2CCOCC2)c2ccccc2n1CC(O)COc1ccc(C)cc1
InChIInChI=1S/C23H30N4O3.ClH/c1-18-6-8-20(9-7-18)30-17-19(28)16-27-22-5-3-2-4-21(22)26(23(27)24)11-10-25-12-14-29-15-13-25;/h2-9,19,24,28H,10-17H2,1H3;1H/b24-23+;
InChIKeyCNLYVEGLFHDVNM-XMXXDQCKSA-N
MW446.98 g/mol
LogP-0.88
Rot. Bonds8

About hydron;1-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-3-(4-methylphenoxy)propan-2-ol;chloride

hydron;1-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-3-(4-methylphenoxy)propan-2-ol;chloride (PubChem CID 655595) has the molecular formula C23H31ClN4O3 and a molecular weight of 446.98 g/mol. Its IUPAC name is hydron;1-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-3-(4-methylphenoxy)propan-2-ol;chloride.

Molecular Properties

Compound Namehydron;1-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-3-(4-methylphenoxy)propan-2-ol;chloride
PubChem CID655595
Molecular FormulaC23H31ClN4O3
Molecular Weight446.98 g/mol
Exact Mass446.21
IUPAC Namehydron;1-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-3-(4-methylphenoxy)propan-2-ol;chloride
SMILES[Cl-].[H+].[H]/N=c1\n(CCN2CCOCC2)c2ccccc2n1CC(O)COc1ccc(C)cc1
InChIInChI=1S/C23H30N4O3.ClH/c1-18-6-8-20(9-7-18)30-17-19(28)16-27-22-5-3-2-4-21(22)26(23(27)24)11-10-25-12-14-29-15-13-25;/h2-9,19,24,28H,10-17H2,1H3;1H/b24-23+;
InChIKeyCNLYVEGLFHDVNM-XMXXDQCKSA-N
XLogP-0.88
TPSA75.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.98
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-1-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-3-phenoxypropan-2-ol
CID 1118371
1-(2-imino-3-methylbenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol
CID 2947210
1-[2-(4-methylphenoxy)ethyl]-3-(2-morpholin-4-ylethyl)benzimidazol-2-imine
CID 1259026
(2R)-1-(3-hexyl-2-iminobenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol
CID 28821718
(2R)-1-(2-imino-3-methylbenzimidazol-1-yl)-3-phenoxypropan-2-ol
CID 745112
(2S)-1-(2-imino-3-methylbenzimidazol-1-yl)-3-phenoxypropan-2-ol
CID 745110
1-[2-imino-3-(2-piperidin-1-ylethyl)benzimidazol-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 2952649
ethane;1-(4-methylphenoxy)-3-morpholin-4-ylpropan-2-ol
CID 144771734
(2R)-1-(4-chlorophenoxy)-3-(2-imino-3-propylbenzimidazol-1-yl)propan-2-ol
CID 1118373
(2S)-1-(3-butyl-2-iminobenzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol
CID 28593377
2-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-1-(4-methylphenyl)ethanone
CID 1125264
(2R)-1-(3-heptyl-2-iminobenzimidazol-1-yl)-3-phenoxypropan-2-ol
CID 98123592

Frequently Asked Questions

What is the IUPAC name of hydron;1-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-3-(4-methylphenoxy)propan-2-ol;chloride?
The IUPAC name of hydron;1-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-3-(4-methylphenoxy)propan-2-ol;chloride (CID 655595) is hydron;1-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-3-(4-methylphenoxy)propan-2-ol;chloride.
What is the SMILES notation for hydron;1-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-3-(4-methylphenoxy)propan-2-ol;chloride?
The canonical SMILES for hydron;1-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-3-(4-methylphenoxy)propan-2-ol;chloride is [Cl-].[H+].[H]/N=c1\n(CCN2CCOCC2)c2ccccc2n1CC(O)COc1ccc(C)cc1.
What is the InChIKey of hydron;1-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-3-(4-methylphenoxy)propan-2-ol;chloride?
The InChIKey is CNLYVEGLFHDVNM-XMXXDQCKSA-N. The full InChI is InChI=1S/C23H30N4O3.ClH/c1-18-6-8-20(9-7-18)30-17-19(28)16-27-22-5-3-2-4-21(22)26(23(27)24)11-10-25-12-14-29-15-13-25;/h2-9,19,24,28H,10-17H2,1H3;1H/b24-23+;.
What are the key properties of hydron;1-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-3-(4-methylphenoxy)propan-2-ol;chloride?
hydron;1-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-3-(4-methylphenoxy)propan-2-ol;chloride has a molecular weight of 446.98 g/mol, XLogP of -0.88, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for hydron;1-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-3-(4-methylphenoxy)propan-2-ol;chloride is sourced from PubChem (CID 655595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).