(4-phenylmethoxyphenyl)methyl 2-(2-imino-3-methylbenzimidazol-1-yl)acetate;hydrobromide

C24H24BrN3O3 — CID 44532777

IUPAC(4-phenylmethoxyphenyl)methyl 2-(2-imino-3-methylbenzimidazol-1-yl)acetate;hydrobromide
SMILESBr.[H]/N=c1\n(C)c2ccccc2n1CC(=O)OCc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C24H23N3O3.BrH/c1-26-21-9-5-6-10-22(21)27(24(26)25)15-23(28)30-17-19-11-13-20(14-12-19)29-16-18-7-3-2-4-8-18;/h2-14,25H,15-17H2,1H3;1H/b25-24+;
InChIKeyQBXHRBVTPNIKSI-QREUMGABSA-N
MW482.38 g/mol
LogP4.36
Rot. Bonds7

About (4-phenylmethoxyphenyl)methyl 2-(2-imino-3-methylbenzimidazol-1-yl)acetate;hydrobromide

(4-phenylmethoxyphenyl)methyl 2-(2-imino-3-methylbenzimidazol-1-yl)acetate;hydrobromide (PubChem CID 44532777) has the molecular formula C24H24BrN3O3 and a molecular weight of 482.38 g/mol. Its IUPAC name is (4-phenylmethoxyphenyl)methyl 2-(2-imino-3-methylbenzimidazol-1-yl)acetate;hydrobromide.

Molecular Properties

Compound Name(4-phenylmethoxyphenyl)methyl 2-(2-imino-3-methylbenzimidazol-1-yl)acetate;hydrobromide
PubChem CID44532777
Molecular FormulaC24H24BrN3O3
Molecular Weight482.38 g/mol
Exact Mass481.10
IUPAC Name(4-phenylmethoxyphenyl)methyl 2-(2-imino-3-methylbenzimidazol-1-yl)acetate;hydrobromide
SMILESBr.[H]/N=c1\n(C)c2ccccc2n1CC(=O)OCc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C24H23N3O3.BrH/c1-26-21-9-5-6-10-22(21)27(24(26)25)15-23(28)30-17-19-11-13-20(14-12-19)29-16-18-7-3-2-4-8-18;/h2-14,25H,15-17H2,1H3;1H/b25-24+;
InChIKeyQBXHRBVTPNIKSI-QREUMGABSA-N
XLogP4.36
TPSA69.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.38
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-phenylmethoxyphenyl)methyl 2-(2-imino-3-methylbenzimidazol-1-yl)acetate;hydrobromide?
The IUPAC name of (4-phenylmethoxyphenyl)methyl 2-(2-imino-3-methylbenzimidazol-1-yl)acetate;hydrobromide (CID 44532777) is (4-phenylmethoxyphenyl)methyl 2-(2-imino-3-methylbenzimidazol-1-yl)acetate;hydrobromide.
What is the SMILES notation for (4-phenylmethoxyphenyl)methyl 2-(2-imino-3-methylbenzimidazol-1-yl)acetate;hydrobromide?
The canonical SMILES for (4-phenylmethoxyphenyl)methyl 2-(2-imino-3-methylbenzimidazol-1-yl)acetate;hydrobromide is Br.[H]/N=c1\n(C)c2ccccc2n1CC(=O)OCc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (4-phenylmethoxyphenyl)methyl 2-(2-imino-3-methylbenzimidazol-1-yl)acetate;hydrobromide?
The InChIKey is QBXHRBVTPNIKSI-QREUMGABSA-N. The full InChI is InChI=1S/C24H23N3O3.BrH/c1-26-21-9-5-6-10-22(21)27(24(26)25)15-23(28)30-17-19-11-13-20(14-12-19)29-16-18-7-3-2-4-8-18;/h2-14,25H,15-17H2,1H3;1H/b25-24+;.
What are the key properties of (4-phenylmethoxyphenyl)methyl 2-(2-imino-3-methylbenzimidazol-1-yl)acetate;hydrobromide?
(4-phenylmethoxyphenyl)methyl 2-(2-imino-3-methylbenzimidazol-1-yl)acetate;hydrobromide has a molecular weight of 482.38 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylmethoxyphenyl)methyl 2-(2-imino-3-methylbenzimidazol-1-yl)acetate;hydrobromide is sourced from PubChem (CID 44532777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).