2-[4-[3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide

C25H34N4O3 — CID 78817436

IUPAC2-[4-[3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CN1CCN(C(=O)C=Cc2cc(C)n(-c3ccc(C)cc3)c2C)CC1
InChIInChI=1S/C25H34N4O3/c1-19-5-8-23(9-6-19)29-20(2)17-22(21(29)3)7-10-25(31)28-14-12-27(13-15-28)18-24(30)26-11-16-32-4/h5-10,17H,11-16,18H2,1-4H3,(H,26,30)
InChIKeyFPDXDKLINPNGAU-UHFFFAOYSA-N
MW438.57 g/mol
LogP2.32
Rot. Bonds8

About 2-[4-[3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide

2-[4-[3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 78817436) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is 2-[4-[3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[4-[3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
PubChem CID78817436
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC Name2-[4-[3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CN1CCN(C(=O)C=Cc2cc(C)n(-c3ccc(C)cc3)c2C)CC1
InChIInChI=1S/C25H34N4O3/c1-19-5-8-23(9-6-19)29-20(2)17-22(21(29)3)7-10-25(31)28-14-12-27(13-15-28)18-24(30)26-11-16-32-4/h5-10,17H,11-16,18H2,1-4H3,(H,26,30)
InChIKeyFPDXDKLINPNGAU-UHFFFAOYSA-N
XLogP2.32
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(2-methoxyethyl)prop-2-enamide
CID 32977005
2-[4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 78817426
methyl 1-[3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]piperidine-4-carboxylate
CID 76854512
(E)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-en-1-one
CID 17418148
N-(2-methoxyethyl)-2-[4-[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoyl]piperazin-1-yl]acetamide
CID 8541640
2-[4-[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]piperazin-1-yl]-N-propylacetamide
CID 31425149
(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 166204814
2-[4-[3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 55461361
(E)-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-en-1-one
CID 56511246
N-(3-methoxypropyl)-2-[4-[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]piperazin-1-yl]acetamide
CID 55491808
2-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 120640503
(E)-1-(azetidin-1-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-en-1-one
CID 17441452

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[4-[3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide (CID 78817436) is 2-[4-[3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[4-[3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[4-[3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)CN1CCN(C(=O)C=Cc2cc(C)n(-c3ccc(C)cc3)c2C)CC1.
What is the InChIKey of 2-[4-[3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is FPDXDKLINPNGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3/c1-19-5-8-23(9-6-19)29-20(2)17-22(21(29)3)7-10-25(31)28-14-12-27(13-15-28)18-24(30)26-11-16-32-4/h5-10,17H,11-16,18H2,1-4H3,(H,26,30).
What are the key properties of 2-[4-[3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide?
2-[4-[3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 438.57 g/mol, XLogP of 2.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 78817436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).