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

C22H29N3O2 — CID 3774203

IUPAC1-(2-imino-3-pentylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-ol
SMILES[H]/N=c1\n(CCCCC)c2ccccc2n1CC(O)COc1cccc(C)c1
InChIInChI=1S/C22H29N3O2/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/b23-22+
InChIKeyFZFXKVXUQPPZJU-GHVJWSGMSA-N
MW367.49 g/mol
LogP3.86
Rot. Bonds9

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

1-(2-imino-3-pentylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-ol (PubChem CID 3774203) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is 1-(2-imino-3-pentylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(2-imino-3-pentylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-ol
PubChem CID3774203
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name1-(2-imino-3-pentylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-ol
SMILES[H]/N=c1\n(CCCCC)c2ccccc2n1CC(O)COc1cccc(C)c1
InChIInChI=1S/C22H29N3O2/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/b23-22+
InChIKeyFZFXKVXUQPPZJU-GHVJWSGMSA-N
XLogP3.86
TPSA63.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(2-imino-3-pentylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-imino-3-pentylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-ol?
The IUPAC name of 1-(2-imino-3-pentylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-ol (CID 3774203) is 1-(2-imino-3-pentylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-ol.
What is the SMILES notation for 1-(2-imino-3-pentylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-ol?
The canonical SMILES for 1-(2-imino-3-pentylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-ol is [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?
The InChIKey is FZFXKVXUQPPZJU-GHVJWSGMSA-N. The full InChI is InChI=1S/C22H29N3O2/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/b23-22+.
What are the key properties of 1-(2-imino-3-pentylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-ol?
1-(2-imino-3-pentylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-ol has a molecular weight of 367.49 g/mol, XLogP of 3.86, 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 is sourced from PubChem (CID 3774203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).