4-(1,5-dimethylbenzimidazol-2-yl)-5-imino-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol

C19H26N4O2 — CID 136724172

IUPAC4-(1,5-dimethylbenzimidazol-2-yl)-5-imino-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3cc(C)ccc3n2C)=C(O)CN1CCCOC(C)C
InChIInChI=1S/C19H26N4O2/c1-12(2)25-9-5-8-23-11-16(24)17(18(23)20)19-21-14-10-13(3)6-7-15(14)22(19)4/h6-7,10,12,20,24H,5,8-9,11H2,1-4H3/b20-18-
InChIKeyNYVOBZYRYSAHKC-ZZEZOPTASA-N
MW342.44 g/mol
LogP3.26
Rot. Bonds6

About 4-(1,5-dimethylbenzimidazol-2-yl)-5-imino-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol

4-(1,5-dimethylbenzimidazol-2-yl)-5-imino-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol (PubChem CID 136724172) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is 4-(1,5-dimethylbenzimidazol-2-yl)-5-imino-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol.

Molecular Properties

Compound Name4-(1,5-dimethylbenzimidazol-2-yl)-5-imino-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol
PubChem CID136724172
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name4-(1,5-dimethylbenzimidazol-2-yl)-5-imino-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3cc(C)ccc3n2C)=C(O)CN1CCCOC(C)C
InChIInChI=1S/C19H26N4O2/c1-12(2)25-9-5-8-23-11-16(24)17(18(23)20)19-21-14-10-13(3)6-7-15(14)22(19)4/h6-7,10,12,20,24H,5,8-9,11H2,1-4H3/b20-18-
InChIKeyNYVOBZYRYSAHKC-ZZEZOPTASA-N
XLogP3.26
TPSA74.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,5-dimethylbenzimidazol-2-yl)-5-imino-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol?
The IUPAC name of 4-(1,5-dimethylbenzimidazol-2-yl)-5-imino-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol (CID 136724172) is 4-(1,5-dimethylbenzimidazol-2-yl)-5-imino-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol.
What is the SMILES notation for 4-(1,5-dimethylbenzimidazol-2-yl)-5-imino-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol?
The canonical SMILES for 4-(1,5-dimethylbenzimidazol-2-yl)-5-imino-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc3cc(C)ccc3n2C)=C(O)CN1CCCOC(C)C.
What is the InChIKey of 4-(1,5-dimethylbenzimidazol-2-yl)-5-imino-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol?
The InChIKey is NYVOBZYRYSAHKC-ZZEZOPTASA-N. The full InChI is InChI=1S/C19H26N4O2/c1-12(2)25-9-5-8-23-11-16(24)17(18(23)20)19-21-14-10-13(3)6-7-15(14)22(19)4/h6-7,10,12,20,24H,5,8-9,11H2,1-4H3/b20-18-.
What are the key properties of 4-(1,5-dimethylbenzimidazol-2-yl)-5-imino-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol?
4-(1,5-dimethylbenzimidazol-2-yl)-5-imino-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol has a molecular weight of 342.44 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,5-dimethylbenzimidazol-2-yl)-5-imino-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol is sourced from PubChem (CID 136724172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).