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

C18H24N4O2 — CID 136723985

IUPAC5-imino-4-(1-methylbenzimidazol-2-yl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccccc3n2C)=C(O)CN1CCCOC(C)C
InChIInChI=1S/C18H24N4O2/c1-12(2)24-10-6-9-22-11-15(23)16(17(22)19)18-20-13-7-4-5-8-14(13)21(18)3/h4-5,7-8,12,19,23H,6,9-11H2,1-3H3/b19-17-
InChIKeyBXDFCRCFDBMXNZ-ZPHPHTNESA-N
MW328.42 g/mol
LogP2.95
Rot. Bonds6

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

5-imino-4-(1-methylbenzimidazol-2-yl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol (PubChem CID 136723985) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 5-imino-4-(1-methylbenzimidazol-2-yl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol.

Molecular Properties

Compound Name5-imino-4-(1-methylbenzimidazol-2-yl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol
PubChem CID136723985
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name5-imino-4-(1-methylbenzimidazol-2-yl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccccc3n2C)=C(O)CN1CCCOC(C)C
InChIInChI=1S/C18H24N4O2/c1-12(2)24-10-6-9-22-11-15(23)16(17(22)19)18-20-13-7-4-5-8-14(13)21(18)3/h4-5,7-8,12,19,23H,6,9-11H2,1-3H3/b19-17-
InChIKeyBXDFCRCFDBMXNZ-ZPHPHTNESA-N
XLogP2.95
TPSA74.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.95
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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Related Compounds

4-(1,5-dimethylbenzimidazol-2-yl)-5-imino-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol
CID 136724172
4-(1,3-benzothiazol-2-yl)-5-imino-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol
CID 136724883
4-(1H-benzimidazol-2-yl)-5-imino-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol
CID 135649218
5-imino-4-(1-methylbenzimidazol-2-yl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-3-ol
CID 136723975
5-imino-1-[2-(1H-indol-3-yl)ethyl]-4-(1-methylbenzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136723963
5-imino-4-(1-methylbenzimidazol-2-yl)-1-(2-methylphenyl)-2H-pyrrol-3-ol
CID 135529586
5-imino-4-(4-methyl-1,3-thiazol-2-yl)-1-(2-propan-2-yloxyethyl)-2H-pyrrol-3-ol
CID 136725582
1-(2,4-difluorophenyl)-5-imino-4-(1-methylbenzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136724012
4-(1-ethylbenzimidazol-2-yl)-1-[2-(4-fluorophenyl)ethyl]-5-imino-2H-pyrrol-3-ol
CID 136723717
1-(5-chloro-2-methoxyphenyl)-5-imino-4-(1-methylbenzimidazol-2-yl)-2H-pyrrol-3-ol
CID 135527820
4-(1,5-dimethylbenzimidazol-2-yl)-1-(2-hydroxyphenyl)-5-imino-2H-pyrrol-3-ol
CID 136724209
4-(1,5-dimethylbenzimidazol-2-yl)-1-(2-ethoxyphenyl)-5-imino-2H-pyrrol-3-ol
CID 136724212

Frequently Asked Questions

What is the IUPAC name of 5-imino-4-(1-methylbenzimidazol-2-yl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol?
The IUPAC name of 5-imino-4-(1-methylbenzimidazol-2-yl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol (CID 136723985) is 5-imino-4-(1-methylbenzimidazol-2-yl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol.
What is the SMILES notation for 5-imino-4-(1-methylbenzimidazol-2-yl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol?
The canonical SMILES for 5-imino-4-(1-methylbenzimidazol-2-yl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc3ccccc3n2C)=C(O)CN1CCCOC(C)C.
What is the InChIKey of 5-imino-4-(1-methylbenzimidazol-2-yl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol?
The InChIKey is BXDFCRCFDBMXNZ-ZPHPHTNESA-N. The full InChI is InChI=1S/C18H24N4O2/c1-12(2)24-10-6-9-22-11-15(23)16(17(22)19)18-20-13-7-4-5-8-14(13)21(18)3/h4-5,7-8,12,19,23H,6,9-11H2,1-3H3/b19-17-.
What are the key properties of 5-imino-4-(1-methylbenzimidazol-2-yl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol?
5-imino-4-(1-methylbenzimidazol-2-yl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol has a molecular weight of 328.42 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imino-4-(1-methylbenzimidazol-2-yl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol is sourced from PubChem (CID 136723985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).