1-(3H-benzimidazol-5-yl)-3-methylimino-4-propan-2-ylidene-5-(4-propoxyphenyl)pyrrolidin-2-one;ethane;N-methylmethanamine;2-methylpropane

C34H55N5O2 — CID 155576618

IUPAC1-(3H-benzimidazol-5-yl)-3-methylimino-4-propan-2-ylidene-5-(4-propoxyphenyl)pyrrolidin-2-one;ethane;N-methylmethanamine;2-methylpropane
SMILESCC.CC.CC(C)C.CCCOc1ccc(C2C(=C(C)C)/C(=N/C)C(=O)N2c2ccc3nc[nH]c3c2)cc1.CNC
InChIInChI=1S/C24H26N4O2.C4H10.C2H7N.2C2H6/c1-5-12-30-18-9-6-16(7-10-18)23-21(15(2)3)22(25-4)24(29)28(23)17-8-11-19-20(13-17)27-14-26-19;1-4(2)3;1-3-2;2*1-2/h6-11,13-14,23H,5,12H2,1-4H3,(H,26,27);4H,1-3H3;3H,1-2H3;2*1-2H3/b25-22-;;;;
InChIKeySKFDGBUDZPIPJC-GWYQSISBSA-N
MW565.85 g/mol
LogP8.40
Rot. Bonds5

About 1-(3H-benzimidazol-5-yl)-3-methylimino-4-propan-2-ylidene-5-(4-propoxyphenyl)pyrrolidin-2-one;ethane;N-methylmethanamine;2-methylpropane

1-(3H-benzimidazol-5-yl)-3-methylimino-4-propan-2-ylidene-5-(4-propoxyphenyl)pyrrolidin-2-one;ethane;N-methylmethanamine;2-methylpropane (PubChem CID 155576618) has the molecular formula C34H55N5O2 and a molecular weight of 565.85 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-3-methylimino-4-propan-2-ylidene-5-(4-propoxyphenyl)pyrrolidin-2-one;ethane;N-methylmethanamine;2-methylpropane.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-3-methylimino-4-propan-2-ylidene-5-(4-propoxyphenyl)pyrrolidin-2-one;ethane;N-methylmethanamine;2-methylpropane
PubChem CID155576618
Molecular FormulaC34H55N5O2
Molecular Weight565.85 g/mol
Exact Mass565.44
IUPAC Name1-(3H-benzimidazol-5-yl)-3-methylimino-4-propan-2-ylidene-5-(4-propoxyphenyl)pyrrolidin-2-one;ethane;N-methylmethanamine;2-methylpropane
SMILESCC.CC.CC(C)C.CCCOc1ccc(C2C(=C(C)C)/C(=N/C)C(=O)N2c2ccc3nc[nH]c3c2)cc1.CNC
InChIInChI=1S/C24H26N4O2.C4H10.C2H7N.2C2H6/c1-5-12-30-18-9-6-16(7-10-18)23-21(15(2)3)22(25-4)24(29)28(23)17-8-11-19-20(13-17)27-14-26-19;1-4(2)3;1-3-2;2*1-2/h6-11,13-14,23H,5,12H2,1-4H3,(H,26,27);4H,1-3H3;3H,1-2H3;2*1-2H3/b25-22-;;;;
InChIKeySKFDGBUDZPIPJC-GWYQSISBSA-N
XLogP8.40
TPSA82.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.85
LogP ≤ 58.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(3H-benzimidazol-5-yl)-1-cyclobutyl-3-methyl-4-(4-propoxyphenyl)-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 155576506
5-(3H-benzimidazol-5-yl)-2,3-dimethyl-4-(2-methyl-4-propoxyphenyl)-4H-pyrrolo[3,4-c]pyrazol-6-one
CID 155576625
1-(3H-benzimidazol-5-yl)-5-(2-fluoro-4-propoxyphenyl)pyrrolidin-2-one
CID 58229090
3-(3H-benzimidazol-5-yl)-4-[4-(2-piperazin-1-ylethoxy)phenyl]-1,3-oxazolidin-2-one
CID 67117327
(4E)-1-(3-ethoxyphenyl)-5-(4-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108674419
(4Z)-1-(4-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108679883
1-(3H-benzimidazol-5-yl)-5-(3-hydroxy-4-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 46181495
(4E)-1-(3,4-dimethylphenyl)-5-(4-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108582332
(4E)-1-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108678798
methyl 3-[(3E)-2-(4-ethylphenyl)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108683478
(4E)-1-(3,4-dichlorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108679193
(4E)-1-(3,4-difluorophenyl)-5-(4-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108674767

Frequently Asked Questions

What is the IUPAC name of 1-(3H-benzimidazol-5-yl)-3-methylimino-4-propan-2-ylidene-5-(4-propoxyphenyl)pyrrolidin-2-one;ethane;N-methylmethanamine;2-methylpropane?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-3-methylimino-4-propan-2-ylidene-5-(4-propoxyphenyl)pyrrolidin-2-one;ethane;N-methylmethanamine;2-methylpropane (CID 155576618) is 1-(3H-benzimidazol-5-yl)-3-methylimino-4-propan-2-ylidene-5-(4-propoxyphenyl)pyrrolidin-2-one;ethane;N-methylmethanamine;2-methylpropane.
What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-3-methylimino-4-propan-2-ylidene-5-(4-propoxyphenyl)pyrrolidin-2-one;ethane;N-methylmethanamine;2-methylpropane?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-3-methylimino-4-propan-2-ylidene-5-(4-propoxyphenyl)pyrrolidin-2-one;ethane;N-methylmethanamine;2-methylpropane is CC.CC.CC(C)C.CCCOc1ccc(C2C(=C(C)C)/C(=N/C)C(=O)N2c2ccc3nc[nH]c3c2)cc1.CNC.
What is the InChIKey of 1-(3H-benzimidazol-5-yl)-3-methylimino-4-propan-2-ylidene-5-(4-propoxyphenyl)pyrrolidin-2-one;ethane;N-methylmethanamine;2-methylpropane?
The InChIKey is SKFDGBUDZPIPJC-GWYQSISBSA-N. The full InChI is InChI=1S/C24H26N4O2.C4H10.C2H7N.2C2H6/c1-5-12-30-18-9-6-16(7-10-18)23-21(15(2)3)22(25-4)24(29)28(23)17-8-11-19-20(13-17)27-14-26-19;1-4(2)3;1-3-2;2*1-2/h6-11,13-14,23H,5,12H2,1-4H3,(H,26,27);4H,1-3H3;3H,1-2H3;2*1-2H3/b25-22-;;;;.
What are the key properties of 1-(3H-benzimidazol-5-yl)-3-methylimino-4-propan-2-ylidene-5-(4-propoxyphenyl)pyrrolidin-2-one;ethane;N-methylmethanamine;2-methylpropane?
1-(3H-benzimidazol-5-yl)-3-methylimino-4-propan-2-ylidene-5-(4-propoxyphenyl)pyrrolidin-2-one;ethane;N-methylmethanamine;2-methylpropane has a molecular weight of 565.85 g/mol, XLogP of 8.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-benzimidazol-5-yl)-3-methylimino-4-propan-2-ylidene-5-(4-propoxyphenyl)pyrrolidin-2-one;ethane;N-methylmethanamine;2-methylpropane is sourced from PubChem (CID 155576618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).