4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-1-(oxolan-2-ylmethyl)-2H-pyrrol-3-ol

C18H22N4O2 — CID 136723856

IUPAC4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-1-(oxolan-2-ylmethyl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3cc(C)c(C)cc3[nH]2)=C(O)CN1CC1CCCO1
InChIInChI=1S/C18H22N4O2/c1-10-6-13-14(7-11(10)2)21-18(20-13)16-15(23)9-22(17(16)19)8-12-4-3-5-24-12/h6-7,12,19,23H,3-5,8-9H2,1-2H3,(H,20,21)/b19-17-
InChIKeyWXFGBPNKKMVVLZ-ZPHPHTNESA-N
MW326.40 g/mol
LogP2.92
Rot. Bonds3

About 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-1-(oxolan-2-ylmethyl)-2H-pyrrol-3-ol

4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-1-(oxolan-2-ylmethyl)-2H-pyrrol-3-ol (PubChem CID 136723856) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-1-(oxolan-2-ylmethyl)-2H-pyrrol-3-ol.

Molecular Properties

Compound Name4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-1-(oxolan-2-ylmethyl)-2H-pyrrol-3-ol
PubChem CID136723856
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-1-(oxolan-2-ylmethyl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3cc(C)c(C)cc3[nH]2)=C(O)CN1CC1CCCO1
InChIInChI=1S/C18H22N4O2/c1-10-6-13-14(7-11(10)2)21-18(20-13)16-15(23)9-22(17(16)19)8-12-4-3-5-24-12/h6-7,12,19,23H,3-5,8-9H2,1-2H3,(H,20,21)/b19-17-
InChIKeyWXFGBPNKKMVVLZ-ZPHPHTNESA-N
XLogP2.92
TPSA85.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-(2-hydroxyphenyl)-5-imino-2H-pyrrol-3-ol
CID 136723911
4-(1,3-benzothiazol-2-yl)-5-imino-1-(oxolan-2-ylmethyl)-2H-pyrrol-3-ol
CID 135654109
1-[4-(diethylamino)phenyl]-4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol
CID 136723843
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-3-ol
CID 136723835
1-[4-(dimethylamino)phenyl]-4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol
CID 136723844
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-(2-hydroxy-4-methylphenyl)-5-imino-2H-pyrrol-3-ol
CID 136723909
5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-3-ol
CID 135690949
4-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzenesulfonamide
CID 136723927
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-1-(2-methoxy-5-methylphenyl)-2H-pyrrol-3-ol
CID 136723945
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-1-(4-phenylmethoxyphenyl)-2H-pyrrol-3-ol
CID 136723881
5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-3-ol
CID 135906148
ethyl 3-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 136723904

Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-1-(oxolan-2-ylmethyl)-2H-pyrrol-3-ol?
The IUPAC name of 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-1-(oxolan-2-ylmethyl)-2H-pyrrol-3-ol (CID 136723856) is 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-1-(oxolan-2-ylmethyl)-2H-pyrrol-3-ol.
What is the SMILES notation for 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-1-(oxolan-2-ylmethyl)-2H-pyrrol-3-ol?
The canonical SMILES for 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-1-(oxolan-2-ylmethyl)-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc3cc(C)c(C)cc3[nH]2)=C(O)CN1CC1CCCO1.
What is the InChIKey of 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-1-(oxolan-2-ylmethyl)-2H-pyrrol-3-ol?
The InChIKey is WXFGBPNKKMVVLZ-ZPHPHTNESA-N. The full InChI is InChI=1S/C18H22N4O2/c1-10-6-13-14(7-11(10)2)21-18(20-13)16-15(23)9-22(17(16)19)8-12-4-3-5-24-12/h6-7,12,19,23H,3-5,8-9H2,1-2H3,(H,20,21)/b19-17-.
What are the key properties of 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-1-(oxolan-2-ylmethyl)-2H-pyrrol-3-ol?
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-1-(oxolan-2-ylmethyl)-2H-pyrrol-3-ol has a molecular weight of 326.40 g/mol, XLogP of 2.92, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-1-(oxolan-2-ylmethyl)-2H-pyrrol-3-ol is sourced from PubChem (CID 136723856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).