1-(2-imino-3-pentylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-ol;hydrochloride

C22H30ClN3O2 — CID 45489391

IUPAC1-(2-imino-3-pentylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-ol;hydrochloride
SMILESCl.[H]/N=c1\n(CCCCC)c2ccccc2n1CC(O)COc1cccc(C)c1
InChIInChI=1S/C22H29N3O2.ClH/c1-3-4-7-13-24-20-11-5-6-12-21(20)25(22(24)23)15-18(26)16-27-19-10-8-9-17(2)14-19;/h5-6,8-12,14,18,23,26H,3-4,7,13,15-16H2,1-2H3;1H/b23-22+;
InChIKeyDTIIIBSMXCOVDS-PGCQSHBKSA-N
MW403.95 g/mol
LogP4.28
Rot. Bonds9

About 1-(2-imino-3-pentylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-ol;hydrochloride

1-(2-imino-3-pentylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-ol;hydrochloride (PubChem CID 45489391) has the molecular formula C22H30ClN3O2 and a molecular weight of 403.95 g/mol. Its IUPAC name is 1-(2-imino-3-pentylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(2-imino-3-pentylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-ol;hydrochloride
PubChem CID45489391
Molecular FormulaC22H30ClN3O2
Molecular Weight403.95 g/mol
Exact Mass403.20
IUPAC Name1-(2-imino-3-pentylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-ol;hydrochloride
SMILESCl.[H]/N=c1\n(CCCCC)c2ccccc2n1CC(O)COc1cccc(C)c1
InChIInChI=1S/C22H29N3O2.ClH/c1-3-4-7-13-24-20-11-5-6-12-21(20)25(22(24)23)15-18(26)16-27-19-10-8-9-17(2)14-19;/h5-6,8-12,14,18,23,26H,3-4,7,13,15-16H2,1-2H3;1H/b23-22+;
InChIKeyDTIIIBSMXCOVDS-PGCQSHBKSA-N
XLogP4.28
TPSA63.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.95
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-imino-3-pentylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-ol;hydrochloride?
The IUPAC name of 1-(2-imino-3-pentylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-ol;hydrochloride (CID 45489391) is 1-(2-imino-3-pentylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-(2-imino-3-pentylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-ol;hydrochloride?
The canonical SMILES for 1-(2-imino-3-pentylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-ol;hydrochloride is Cl.[H]/N=c1\n(CCCCC)c2ccccc2n1CC(O)COc1cccc(C)c1.
What is the InChIKey of 1-(2-imino-3-pentylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-ol;hydrochloride?
The InChIKey is DTIIIBSMXCOVDS-PGCQSHBKSA-N. The full InChI is InChI=1S/C22H29N3O2.ClH/c1-3-4-7-13-24-20-11-5-6-12-21(20)25(22(24)23)15-18(26)16-27-19-10-8-9-17(2)14-19;/h5-6,8-12,14,18,23,26H,3-4,7,13,15-16H2,1-2H3;1H/b23-22+;.
What are the key properties of 1-(2-imino-3-pentylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-ol;hydrochloride?
1-(2-imino-3-pentylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-ol;hydrochloride has a molecular weight of 403.95 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-imino-3-pentylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-ol;hydrochloride is sourced from PubChem (CID 45489391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).