2-[4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]piperazin-1-yl]-N-prop-2-enylacetamide

C24H30N4O4 — CID 55683067

IUPAC2-[4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]piperazin-1-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CN1CCN(C(=O)c2ccc(OCc3cccnc3)c(OCC)c2)CC1
InChIInChI=1S/C24H30N4O4/c1-3-9-26-23(29)17-27-11-13-28(14-12-27)24(30)20-7-8-21(22(15-20)31-4-2)32-18-19-6-5-10-25-16-19/h3,5-8,10,15-16H,1,4,9,11-14,17-18H2,2H3,(H,26,29)
InChIKeyNKPJDHMSWGWIGL-UHFFFAOYSA-N
MW438.53 g/mol
LogP2.12
Rot. Bonds10

About 2-[4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]piperazin-1-yl]-N-prop-2-enylacetamide

2-[4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]piperazin-1-yl]-N-prop-2-enylacetamide (PubChem CID 55683067) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is 2-[4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]piperazin-1-yl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]piperazin-1-yl]-N-prop-2-enylacetamide
PubChem CID55683067
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC Name2-[4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]piperazin-1-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CN1CCN(C(=O)c2ccc(OCc3cccnc3)c(OCC)c2)CC1
InChIInChI=1S/C24H30N4O4/c1-3-9-26-23(29)17-27-11-13-28(14-12-27)24(30)20-7-8-21(22(15-20)31-4-2)32-18-19-6-5-10-25-16-19/h3,5-8,10,15-16H,1,4,9,11-14,17-18H2,2H3,(H,26,29)
InChIKeyNKPJDHMSWGWIGL-UHFFFAOYSA-N
XLogP2.12
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-[4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]piperazin-1-yl]acetamide
CID 30838266
N-cyclohexyl-2-[4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]piperazin-1-yl]acetamide
CID 138996096
tert-butyl 4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]piperazine-1-carboxylate
CID 46588457
4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 55599513
(4-aminopiperidin-1-yl)-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride
CID 119374059
[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 46671432
[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 39126866
N'-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]pyridine-3-carbohydrazide
CID 39270460
[3-(aminomethyl)pyrrolidin-1-yl]-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride
CID 119484480
2-[4-[3-ethoxy-4-(pyridin-4-ylmethoxy)benzoyl]piperazin-1-yl]-N,N-diethylacetamide
CID 55683741
4-ethoxy-N'-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]-3-methoxybenzohydrazide
CID 30837646
(2S)-4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]morpholine-2-carboxylic acid
CID 125120497

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]piperazin-1-yl]-N-prop-2-enylacetamide?
The IUPAC name of 2-[4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]piperazin-1-yl]-N-prop-2-enylacetamide (CID 55683067) is 2-[4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]piperazin-1-yl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]piperazin-1-yl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]piperazin-1-yl]-N-prop-2-enylacetamide is C=CCNC(=O)CN1CCN(C(=O)c2ccc(OCc3cccnc3)c(OCC)c2)CC1.
What is the InChIKey of 2-[4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]piperazin-1-yl]-N-prop-2-enylacetamide?
The InChIKey is NKPJDHMSWGWIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4/c1-3-9-26-23(29)17-27-11-13-28(14-12-27)24(30)20-7-8-21(22(15-20)31-4-2)32-18-19-6-5-10-25-16-19/h3,5-8,10,15-16H,1,4,9,11-14,17-18H2,2H3,(H,26,29).
What are the key properties of 2-[4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]piperazin-1-yl]-N-prop-2-enylacetamide?
2-[4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]piperazin-1-yl]-N-prop-2-enylacetamide has a molecular weight of 438.53 g/mol, XLogP of 2.12, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]piperazin-1-yl]-N-prop-2-enylacetamide is sourced from PubChem (CID 55683067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).