2-(2-aminoethyl)-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-5-imino-2H-pyrrol-3-ol

C21H23N5O3 — CID 136608753

IUPAC2-(2-aminoethyl)-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccccc3[nH]2)=C(O)C(CCN)N1c1cc(OC)cc(OC)c1
InChIInChI=1S/C21H23N5O3/c1-28-13-9-12(10-14(11-13)29-2)26-17(7-8-22)19(27)18(20(26)23)21-24-15-5-3-4-6-16(15)25-21/h3-6,9-11,17,23,27H,7-8,22H2,1-2H3,(H,24,25)/b23-20-
InChIKeyNNFVNJAMZHBRIW-ATJXCDBQSA-N
MW393.45 g/mol
LogP3.06
Rot. Bonds6

About 2-(2-aminoethyl)-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-5-imino-2H-pyrrol-3-ol

2-(2-aminoethyl)-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-5-imino-2H-pyrrol-3-ol (PubChem CID 136608753) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 2-(2-aminoethyl)-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-5-imino-2H-pyrrol-3-ol.

Molecular Properties

Compound Name2-(2-aminoethyl)-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-5-imino-2H-pyrrol-3-ol
PubChem CID136608753
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name2-(2-aminoethyl)-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccccc3[nH]2)=C(O)C(CCN)N1c1cc(OC)cc(OC)c1
InChIInChI=1S/C21H23N5O3/c1-28-13-9-12(10-14(11-13)29-2)26-17(7-8-22)19(27)18(20(26)23)21-24-15-5-3-4-6-16(15)25-21/h3-6,9-11,17,23,27H,7-8,22H2,1-2H3,(H,24,25)/b23-20-
InChIKeyNNFVNJAMZHBRIW-ATJXCDBQSA-N
XLogP3.06
TPSA120.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(1H-benzimidazol-2-yl)-2-[2-[[3-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2-(2-pyrrolidin-1-ylethyl)-2H-pyrrol-1-yl]-5-methoxyphenoxy]methylamino]ethyl]-1-(3,5-dimethoxyphenyl)-5-imino-2H-pyrrol-3-ol
CID 137128401
4-(1H-benzimidazol-2-yl)-1-(3-ethyl-5-methoxyphenyl)-5-imino-2,2-dimethylpyrrol-3-ol
CID 136608800
(2R)-4-(1H-benzimidazol-2-yl)-2-bromo-1-(3-hydroxyphenyl)-5-imino-2H-pyrrol-3-ol
CID 136702730
(2S)-4-(1H-benzimidazol-2-yl)-5-imino-1-(4-methylphenyl)-2-phenyl-2H-pyrrol-3-ol
CID 135723788
2-(2-aminoethyl)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-iminopyrrolidin-3-one
CID 157468346
5-amino-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-(methoxymethyl)pyrrol-3-ol
CID 123393361
4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-imino-2-methylpyrrolidin-3-one
CID 123281251
4-(1H-benzimidazol-2-yl)-5-imino-1-(4-propoxyphenyl)-2H-pyrrol-3-ol
CID 136724105
4-(1H-benzimidazol-2-yl)-5-imino-1-(4-propan-2-yloxyphenyl)-2H-pyrrol-3-ol
CID 135584870
4-(1H-benzimidazol-2-yl)-1-(3,5-dichlorophenyl)-5-imino-2H-pyrrol-3-ol
CID 135398824
methyl 5-amino-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-3-hydroxypyrrole-2-carboxylate
CID 123409809
4-(1H-benzimidazol-2-yl)-1-[(2R)-butan-2-yl]-5-imino-2H-pyrrol-3-ol
CID 135777981

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-5-imino-2H-pyrrol-3-ol?
The IUPAC name of 2-(2-aminoethyl)-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-5-imino-2H-pyrrol-3-ol (CID 136608753) is 2-(2-aminoethyl)-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-5-imino-2H-pyrrol-3-ol.
What is the SMILES notation for 2-(2-aminoethyl)-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-5-imino-2H-pyrrol-3-ol?
The canonical SMILES for 2-(2-aminoethyl)-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-5-imino-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc3ccccc3[nH]2)=C(O)C(CCN)N1c1cc(OC)cc(OC)c1.
What is the InChIKey of 2-(2-aminoethyl)-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-5-imino-2H-pyrrol-3-ol?
The InChIKey is NNFVNJAMZHBRIW-ATJXCDBQSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-28-13-9-12(10-14(11-13)29-2)26-17(7-8-22)19(27)18(20(26)23)21-24-15-5-3-4-6-16(15)25-21/h3-6,9-11,17,23,27H,7-8,22H2,1-2H3,(H,24,25)/b23-20-.
What are the key properties of 2-(2-aminoethyl)-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-5-imino-2H-pyrrol-3-ol?
2-(2-aminoethyl)-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-5-imino-2H-pyrrol-3-ol has a molecular weight of 393.45 g/mol, XLogP of 3.06, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-5-imino-2H-pyrrol-3-ol is sourced from PubChem (CID 136608753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).