N-(2,5-dimethoxyphenyl)-3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide

C18H25N3O5 — CID 108961122

IUPACN-(2,5-dimethoxyphenyl)-3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide
SMILESCOc1ccc(OC)c(NC(=O)C(C)(C)C(=O)N2CCN(C=O)CC2)c1
InChIInChI=1S/C18H25N3O5/c1-18(2,17(24)21-9-7-20(12-22)8-10-21)16(23)19-14-11-13(25-3)5-6-15(14)26-4/h5-6,11-12H,7-10H2,1-4H3,(H,19,23)
InChIKeyYONPWPDOKXNGIT-UHFFFAOYSA-N
MW363.41 g/mol
LogP0.97
Rot. Bonds6

About N-(2,5-dimethoxyphenyl)-3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide

N-(2,5-dimethoxyphenyl)-3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide (PubChem CID 108961122) has the molecular formula C18H25N3O5 and a molecular weight of 363.41 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)-3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide
PubChem CID108961122
Molecular FormulaC18H25N3O5
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC NameN-(2,5-dimethoxyphenyl)-3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide
SMILESCOc1ccc(OC)c(NC(=O)C(C)(C)C(=O)N2CCN(C=O)CC2)c1
InChIInChI=1S/C18H25N3O5/c1-18(2,17(24)21-9-7-20(12-22)8-10-21)16(23)19-14-11-13(25-3)5-6-15(14)26-4/h5-6,11-12H,7-10H2,1-4H3,(H,19,23)
InChIKeyYONPWPDOKXNGIT-UHFFFAOYSA-N
XLogP0.97
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(2,5-dimethoxyphenyl)-2,2-dimethyl-3-oxo-3-piperidin-1-ylpropanamide
CID 108958853
3-(4-formylpiperazin-1-yl)-N-(4-methoxyphenyl)-2,2-dimethyl-3-oxopropanamide
CID 108961116
N-[5-(4-formylpiperazin-1-yl)-2-methoxyphenyl]-2,2-dimethylpropanamide
CID 110604554
N-(2,5-dimethoxyphenyl)-N'-(4-methoxyphenyl)-2,2-dimethylpropanediamide
CID 108969408
3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxo-N-(2-propan-2-yloxyphenyl)propanamide
CID 108961120
N-(2,4-dimethoxyphenyl)-2-(4-formylpiperazin-1-yl)-2-oxoacetamide
CID 108523927
3-amino-N-(2,5-dimethoxyphenyl)-3-hydroxyimino-2,2-dimethylpropanamide
CID 76919718
N-(2,5-dimethoxyphenyl)-2-methyl-2-phenylpropanamide
CID 13309485
N-(2,5-dimethoxyphenyl)-2,2-dimethyl-N',N'-dipropylpropanediamide
CID 108966884
N-(2,6-difluorophenyl)-N'-(2,5-dimethoxyphenyl)-2,2-dimethylpropanediamide
CID 108969640
N-(2,5-dimethoxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108944436
N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]-2,5-dimethoxybenzenesulfonamide
CID 112991875

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide?
The IUPAC name of N-(2,5-dimethoxyphenyl)-3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide (CID 108961122) is N-(2,5-dimethoxyphenyl)-3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)-3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide?
The canonical SMILES for N-(2,5-dimethoxyphenyl)-3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide is COc1ccc(OC)c(NC(=O)C(C)(C)C(=O)N2CCN(C=O)CC2)c1.
What is the InChIKey of N-(2,5-dimethoxyphenyl)-3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide?
The InChIKey is YONPWPDOKXNGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5/c1-18(2,17(24)21-9-7-20(12-22)8-10-21)16(23)19-14-11-13(25-3)5-6-15(14)26-4/h5-6,11-12H,7-10H2,1-4H3,(H,19,23).
What are the key properties of N-(2,5-dimethoxyphenyl)-3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide?
N-(2,5-dimethoxyphenyl)-3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide has a molecular weight of 363.41 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethoxyphenyl)-3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide is sourced from PubChem (CID 108961122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).