N-(2,6-dimethylphenyl)-2-[4-(3-methoxy-4-prop-2-enoxybenzoyl)piperazin-1-yl]acetamide

C25H31N3O4 — CID 24547645

IUPACN-(2,6-dimethylphenyl)-2-[4-(3-methoxy-4-prop-2-enoxybenzoyl)piperazin-1-yl]acetamide
SMILESC=CCOc1ccc(C(=O)N2CCN(CC(=O)Nc3c(C)cccc3C)CC2)cc1OC
InChIInChI=1S/C25H31N3O4/c1-5-15-32-21-10-9-20(16-22(21)31-4)25(30)28-13-11-27(12-14-28)17-23(29)26-24-18(2)7-6-8-19(24)3/h5-10,16H,1,11-15,17H2,2-4H3,(H,26,29)
InChIKeyCCESBTYHBYWKST-UHFFFAOYSA-N
MW437.54 g/mol
LogP3.27
Rot. Bonds8

About N-(2,6-dimethylphenyl)-2-[4-(3-methoxy-4-prop-2-enoxybenzoyl)piperazin-1-yl]acetamide

N-(2,6-dimethylphenyl)-2-[4-(3-methoxy-4-prop-2-enoxybenzoyl)piperazin-1-yl]acetamide (PubChem CID 24547645) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[4-(3-methoxy-4-prop-2-enoxybenzoyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[4-(3-methoxy-4-prop-2-enoxybenzoyl)piperazin-1-yl]acetamide
PubChem CID24547645
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC NameN-(2,6-dimethylphenyl)-2-[4-(3-methoxy-4-prop-2-enoxybenzoyl)piperazin-1-yl]acetamide
SMILESC=CCOc1ccc(C(=O)N2CCN(CC(=O)Nc3c(C)cccc3C)CC2)cc1OC
InChIInChI=1S/C25H31N3O4/c1-5-15-32-21-10-9-20(16-22(21)31-4)25(30)28-13-11-27(12-14-28)17-23(29)26-24-18(2)7-6-8-19(24)3/h5-10,16H,1,11-15,17H2,2-4H3,(H,26,29)
InChIKeyCCESBTYHBYWKST-UHFFFAOYSA-N
XLogP3.27
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(2,3-dimethylphenyl)piperazin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone
CID 27259483
N-(2,6-dimethylphenyl)-2-[4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]acetamide
CID 27850735
N-(2,6-dimethylphenyl)-2-[4-[4-(methoxymethyl)benzoyl]piperazin-1-yl]acetamide
CID 9021581
3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1-carbonyl]benzamide
CID 46569274
4-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1-carbonyl]benzamide
CID 27850994
(3-methoxy-4-prop-2-enoxyphenyl)-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone
CID 51278593
1-(2,3-dihydroindol-1-yl)-2-[4-(3-methoxy-4-prop-2-enoxybenzoyl)piperazin-1-yl]ethanone
CID 52686521
N-(2,6-dimethylphenyl)-2-[4-[4-(2-methylpropoxy)benzoyl]piperazin-1-yl]acetamide
CID 9021597
2-[4-[3-(difluoromethoxy)benzoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 9021429
[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 55476509
2-[4-(2,4-dimethylbenzoyl)piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 27850854
N-(2-fluorophenyl)-2-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]acetamide
CID 78898984

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[4-(3-methoxy-4-prop-2-enoxybenzoyl)piperazin-1-yl]acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[4-(3-methoxy-4-prop-2-enoxybenzoyl)piperazin-1-yl]acetamide (CID 24547645) is N-(2,6-dimethylphenyl)-2-[4-(3-methoxy-4-prop-2-enoxybenzoyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[4-(3-methoxy-4-prop-2-enoxybenzoyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[4-(3-methoxy-4-prop-2-enoxybenzoyl)piperazin-1-yl]acetamide is C=CCOc1ccc(C(=O)N2CCN(CC(=O)Nc3c(C)cccc3C)CC2)cc1OC.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[4-(3-methoxy-4-prop-2-enoxybenzoyl)piperazin-1-yl]acetamide?
The InChIKey is CCESBTYHBYWKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-5-15-32-21-10-9-20(16-22(21)31-4)25(30)28-13-11-27(12-14-28)17-23(29)26-24-18(2)7-6-8-19(24)3/h5-10,16H,1,11-15,17H2,2-4H3,(H,26,29).
What are the key properties of N-(2,6-dimethylphenyl)-2-[4-(3-methoxy-4-prop-2-enoxybenzoyl)piperazin-1-yl]acetamide?
N-(2,6-dimethylphenyl)-2-[4-(3-methoxy-4-prop-2-enoxybenzoyl)piperazin-1-yl]acetamide has a molecular weight of 437.54 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[4-(3-methoxy-4-prop-2-enoxybenzoyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 24547645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).