(2S)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propan-1-ol

C25H27N3O — CID 151066575

IUPAC(2S)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propan-1-ol
SMILES[H]/N=c1/n(Cc2ccc(C)cc2)c2ccccc2n1[C@H](CO)Cc1ccc(C)cc1
InChIInChI=1S/C25H27N3O/c1-18-7-11-20(12-8-18)15-22(17-29)28-24-6-4-3-5-23(24)27(25(28)26)16-21-13-9-19(2)10-14-21/h3-14,22,26,29H,15-17H2,1-2H3/b26-25-/t22-/m0/s1
InChIKeyMHGGQRXBUPJKFQ-PSCYQSDVSA-N
MW385.51 g/mol
LogP4.36
Rot. Bonds6

About (2S)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propan-1-ol

(2S)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propan-1-ol (PubChem CID 151066575) has the molecular formula C25H27N3O and a molecular weight of 385.51 g/mol. Its IUPAC name is (2S)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propan-1-ol
PubChem CID151066575
Molecular FormulaC25H27N3O
Molecular Weight385.51 g/mol
Exact Mass385.22
IUPAC Name(2S)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propan-1-ol
SMILES[H]/N=c1/n(Cc2ccc(C)cc2)c2ccccc2n1[C@H](CO)Cc1ccc(C)cc1
InChIInChI=1S/C25H27N3O/c1-18-7-11-20(12-8-18)15-22(17-29)28-24-6-4-3-5-23(24)27(25(28)26)16-21-13-9-19(2)10-14-21/h3-14,22,26,29H,15-17H2,1-2H3/b26-25-/t22-/m0/s1
InChIKeyMHGGQRXBUPJKFQ-PSCYQSDVSA-N
XLogP4.36
TPSA53.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propan-1-ol?
The IUPAC name of (2S)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propan-1-ol (CID 151066575) is (2S)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propan-1-ol.
What is the SMILES notation for (2S)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propan-1-ol?
The canonical SMILES for (2S)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propan-1-ol is [H]/N=c1/n(Cc2ccc(C)cc2)c2ccccc2n1[C@H](CO)Cc1ccc(C)cc1.
What is the InChIKey of (2S)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propan-1-ol?
The InChIKey is MHGGQRXBUPJKFQ-PSCYQSDVSA-N. The full InChI is InChI=1S/C25H27N3O/c1-18-7-11-20(12-8-18)15-22(17-29)28-24-6-4-3-5-23(24)27(25(28)26)16-21-13-9-19(2)10-14-21/h3-14,22,26,29H,15-17H2,1-2H3/b26-25-/t22-/m0/s1.
What are the key properties of (2S)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propan-1-ol?
(2S)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propan-1-ol has a molecular weight of 385.51 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propan-1-ol is sourced from PubChem (CID 151066575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).