(2S)-1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol

C23H21Cl2N3O2 — CID 1306397

IUPAC(2S)-1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol
SMILES[H]/N=c1/n(Cc2ccccc2)c2ccccc2n1C[C@H](O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H21Cl2N3O2/c24-17-10-11-22(19(25)12-17)30-15-18(29)14-28-21-9-5-4-8-20(21)27(23(28)26)13-16-6-2-1-3-7-16/h1-12,18,26,29H,13-15H2/b26-23-/t18-/m0/s1
InChIKeyKZAVXUAAYVFCBN-RHGYLGJDSA-N
MW442.35 g/mol
LogP4.72
Rot. Bonds7

About (2S)-1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol

(2S)-1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol (PubChem CID 1306397) has the molecular formula C23H21Cl2N3O2 and a molecular weight of 442.35 g/mol. Its IUPAC name is (2S)-1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol
PubChem CID1306397
Molecular FormulaC23H21Cl2N3O2
Molecular Weight442.35 g/mol
Exact Mass441.10
IUPAC Name(2S)-1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol
SMILES[H]/N=c1/n(Cc2ccccc2)c2ccccc2n1C[C@H](O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H21Cl2N3O2/c24-17-10-11-22(19(25)12-17)30-15-18(29)14-28-21-9-5-4-8-20(21)27(23(28)26)13-16-6-2-1-3-7-16/h1-12,18,26,29H,13-15H2/b26-23-/t18-/m0/s1
InChIKeyKZAVXUAAYVFCBN-RHGYLGJDSA-N
XLogP4.72
TPSA63.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.35
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-phenoxypropan-2-ol
CID 658293
1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(2-methoxyphenoxy)propan-2-ol chloride
CID 53314658
(2S)-1-(2-benzylbenzimidazol-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol
CID 1186414
1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(4-bromo-3-methylphenoxy)propan-2-ol
CID 51003780
(2R)-1-(4-chlorophenoxy)-3-(3-ethyl-2-iminobenzimidazol-1-yl)propan-2-ol
CID 828194
1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol;2,2,2-trifluoroacetic acid
CID 51003775
1-(4-chlorophenoxy)-3-(2-imino-3-prop-2-enylbenzimidazol-1-yl)propan-2-ol
CID 2858826
(1R)-2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(3,4-dichlorophenyl)ethanol
CID 1121192
1-[3-[(4-bromophenyl)methyl]-2-iminobenzimidazol-1-yl]-3-(4-fluorophenoxy)propan-2-ol
CID 46241494
2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-phenylethanol chloride
CID 53314647
(2S)-1-(2-imino-3-methylbenzimidazol-1-yl)-3-phenoxypropan-2-ol
CID 745110
(2R)-1-(3-benzyl-2-iminobenzimidazol-1-yl)-3,3-dimethylbutan-2-ol
CID 780714

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol?
The IUPAC name of (2S)-1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol (CID 1306397) is (2S)-1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol is [H]/N=c1/n(Cc2ccccc2)c2ccccc2n1C[C@H](O)COc1ccc(Cl)cc1Cl.
What is the InChIKey of (2S)-1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol?
The InChIKey is KZAVXUAAYVFCBN-RHGYLGJDSA-N. The full InChI is InChI=1S/C23H21Cl2N3O2/c24-17-10-11-22(19(25)12-17)30-15-18(29)14-28-21-9-5-4-8-20(21)27(23(28)26)13-16-6-2-1-3-7-16/h1-12,18,26,29H,13-15H2/b26-23-/t18-/m0/s1.
What are the key properties of (2S)-1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol?
(2S)-1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol has a molecular weight of 442.35 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol is sourced from PubChem (CID 1306397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).