2-[4-[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide

C26H28ClN3O3 — CID 134025024

IUPAC2-[4-[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CN1CCN(C(=O)/C=C/C2=Cc3cc(Cl)ccc3OC2)CC1
InChIInChI=1S/C26H28ClN3O3/c1-18-4-3-5-19(2)26(18)28-24(31)16-29-10-12-30(13-11-29)25(32)9-6-20-14-21-15-22(27)7-8-23(21)33-17-20/h3-9,14-15H,10-13,16-17H2,1-2H3,(H,28,31)/b9-6+
InChIKeyJZLXWBBTNJSIQH-RMKNXTFCSA-N
MW465.98 g/mol
LogP4.07
Rot. Bonds5

About 2-[4-[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide

2-[4-[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 134025024) has the molecular formula C26H28ClN3O3 and a molecular weight of 465.98 g/mol. Its IUPAC name is 2-[4-[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
PubChem CID134025024
Molecular FormulaC26H28ClN3O3
Molecular Weight465.98 g/mol
Exact Mass465.18
IUPAC Name2-[4-[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CN1CCN(C(=O)/C=C/C2=Cc3cc(Cl)ccc3OC2)CC1
InChIInChI=1S/C26H28ClN3O3/c1-18-4-3-5-19(2)26(18)28-24(31)16-29-10-12-30(13-11-29)25(32)9-6-20-14-21-15-22(27)7-8-23(21)33-17-20/h3-9,14-15H,10-13,16-17H2,1-2H3,(H,28,31)/b9-6+
InChIKeyJZLXWBBTNJSIQH-RMKNXTFCSA-N
XLogP4.07
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.98
LogP ≤ 54.07
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

2-[4-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 39761944
(E)-3-(6-chloro-2H-chromen-3-yl)-1-(4-methylphenyl)prop-2-en-1-one
CID 46192582
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
2-[4-[3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 154775298
(E)-3-(6-chloro-2H-chromen-3-yl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one
CID 41308132
N-(4-chloro-2-nitrophenyl)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 46809826
2-[4-(2,4-dimethylbenzoyl)piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 27850854
2-[4-[4-(4-chloro-2-methylphenoxy)butanoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 27850757
3-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]-N,N-diethylbenzamide
CID 26787994
(E)-3-(6-chloro-2H-chromen-3-yl)-1-(5-methylfuran-2-yl)prop-2-en-1-one
CID 60586277
N-(2,6-dimethylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]acetamide
CID 34731939

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The IUPAC name of 2-[4-[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide (CID 134025024) is 2-[4-[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-[4-[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide is Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)/C=C/C2=Cc3cc(Cl)ccc3OC2)CC1.
What is the InChIKey of 2-[4-[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The InChIKey is JZLXWBBTNJSIQH-RMKNXTFCSA-N. The full InChI is InChI=1S/C26H28ClN3O3/c1-18-4-3-5-19(2)26(18)28-24(31)16-29-10-12-30(13-11-29)25(32)9-6-20-14-21-15-22(27)7-8-23(21)33-17-20/h3-9,14-15H,10-13,16-17H2,1-2H3,(H,28,31)/b9-6+.
What are the key properties of 2-[4-[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
2-[4-[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 465.98 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 134025024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).