2-[4-[3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide

C26H34N4O2 — CID 154775298

IUPAC2-[4-[3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CN1CCN(C(=O)C=Cc2cc(C)n(C3CC3)c2C)CC1
InChIInChI=1S/C26H34N4O2/c1-18-6-5-7-19(2)26(18)27-24(31)17-28-12-14-29(15-13-28)25(32)11-8-22-16-20(3)30(21(22)4)23-9-10-23/h5-8,11,16,23H,9-10,12-15,17H2,1-4H3,(H,27,31)
InChIKeyKDMYYZOXGVWQGN-UHFFFAOYSA-N
MW434.58 g/mol
LogP3.85
Rot. Bonds6

About 2-[4-[3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide

2-[4-[3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 154775298) has the molecular formula C26H34N4O2 and a molecular weight of 434.58 g/mol. Its IUPAC name is 2-[4-[3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
PubChem CID154775298
Molecular FormulaC26H34N4O2
Molecular Weight434.58 g/mol
Exact Mass434.27
IUPAC Name2-[4-[3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CN1CCN(C(=O)C=Cc2cc(C)n(C3CC3)c2C)CC1
InChIInChI=1S/C26H34N4O2/c1-18-6-5-7-19(2)26(18)27-24(31)17-28-12-14-29(15-13-28)25(32)11-8-22-16-20(3)30(21(22)4)23-9-10-23/h5-8,11,16,23H,9-10,12-15,17H2,1-4H3,(H,27,31)
InChIKeyKDMYYZOXGVWQGN-UHFFFAOYSA-N
XLogP3.85
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
CID 17461446
2-[4-[(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 18204230
N-(2,6-dimethylphenyl)-2-[4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]acetamide
CID 39761771
(E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-en-1-one
CID 8732883
2-[4-[(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8732740
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 9308234
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8698831
2-[4-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 39761944
3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1-carbonyl]benzamide
CID 46569274
N-(2,6-dimethylphenyl)-2-[4-[2-(4-methylpiperidin-1-yl)acetyl]piperazin-1-yl]acetamide
CID 8557874
(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one
CID 51305543
2-[4-[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 134025024

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The IUPAC name of 2-[4-[3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide (CID 154775298) is 2-[4-[3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[4-[3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-[4-[3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide is Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)C=Cc2cc(C)n(C3CC3)c2C)CC1.
What is the InChIKey of 2-[4-[3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The InChIKey is KDMYYZOXGVWQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O2/c1-18-6-5-7-19(2)26(18)27-24(31)17-28-12-14-29(15-13-28)25(32)11-8-22-16-20(3)30(21(22)4)23-9-10-23/h5-8,11,16,23H,9-10,12-15,17H2,1-4H3,(H,27,31).
What are the key properties of 2-[4-[3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
2-[4-[3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 434.58 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 154775298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).