1-(4-butylphenyl)-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol

C22H24N4O2 — CID 136724449

IUPAC1-(4-butylphenyl)-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccc(OC)cc3[nH]2)=C(O)CN1c1ccc(CCCC)cc1
InChIInChI=1S/C22H24N4O2/c1-3-4-5-14-6-8-15(9-7-14)26-13-19(27)20(21(26)23)22-24-17-11-10-16(28-2)12-18(17)25-22/h6-12,23,27H,3-5,13H2,1-2H3,(H,24,25)/b23-21-
InChIKeyYJVPTWAYIKQTDJ-LNVKXUELSA-N
MW376.46 g/mol
LogP4.68
Rot. Bonds6

About 1-(4-butylphenyl)-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol

1-(4-butylphenyl)-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol (PubChem CID 136724449) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 1-(4-butylphenyl)-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol.

Molecular Properties

Compound Name1-(4-butylphenyl)-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
PubChem CID136724449
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name1-(4-butylphenyl)-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccc(OC)cc3[nH]2)=C(O)CN1c1ccc(CCCC)cc1
InChIInChI=1S/C22H24N4O2/c1-3-4-5-14-6-8-15(9-7-14)26-13-19(27)20(21(26)23)22-24-17-11-10-16(28-2)12-18(17)25-22/h6-12,23,27H,3-5,13H2,1-2H3,(H,24,25)/b23-21-
InChIKeyYJVPTWAYIKQTDJ-LNVKXUELSA-N
XLogP4.68
TPSA85.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol?
The IUPAC name of 1-(4-butylphenyl)-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol (CID 136724449) is 1-(4-butylphenyl)-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol.
What is the SMILES notation for 1-(4-butylphenyl)-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol?
The canonical SMILES for 1-(4-butylphenyl)-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc3ccc(OC)cc3[nH]2)=C(O)CN1c1ccc(CCCC)cc1.
What is the InChIKey of 1-(4-butylphenyl)-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol?
The InChIKey is YJVPTWAYIKQTDJ-LNVKXUELSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-3-4-5-14-6-8-15(9-7-14)26-13-19(27)20(21(26)23)22-24-17-11-10-16(28-2)12-18(17)25-22/h6-12,23,27H,3-5,13H2,1-2H3,(H,24,25)/b23-21-.
What are the key properties of 1-(4-butylphenyl)-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol?
1-(4-butylphenyl)-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol has a molecular weight of 376.46 g/mol, XLogP of 4.68, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol is sourced from PubChem (CID 136724449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).