N-(2,6-ditert-butylphenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxopropanamide

C28H39N3O3 — CID 67940510

IUPACN-(2,6-ditert-butylphenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxopropanamide
SMILESCOc1ccccc1N1CCN(CC(=O)C(=O)Nc2c(C(C)(C)C)cccc2C(C)(C)C)CC1
InChIInChI=1S/C28H39N3O3/c1-27(2,3)20-11-10-12-21(28(4,5)6)25(20)29-26(33)23(32)19-30-15-17-31(18-16-30)22-13-8-9-14-24(22)34-7/h8-14H,15-19H2,1-7H3,(H,29,33)
InChIKeyFDFJXIRENGVBGX-UHFFFAOYSA-N
MW465.64 g/mol
LogP4.62
Rot. Bonds6

About N-(2,6-ditert-butylphenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxopropanamide

N-(2,6-ditert-butylphenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxopropanamide (PubChem CID 67940510) has the molecular formula C28H39N3O3 and a molecular weight of 465.64 g/mol. Its IUPAC name is N-(2,6-ditert-butylphenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxopropanamide.

Molecular Properties

Compound NameN-(2,6-ditert-butylphenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxopropanamide
PubChem CID67940510
Molecular FormulaC28H39N3O3
Molecular Weight465.64 g/mol
Exact Mass465.30
IUPAC NameN-(2,6-ditert-butylphenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxopropanamide
SMILESCOc1ccccc1N1CCN(CC(=O)C(=O)Nc2c(C(C)(C)C)cccc2C(C)(C)C)CC1
InChIInChI=1S/C28H39N3O3/c1-27(2,3)20-11-10-12-21(28(4,5)6)25(20)29-26(33)23(32)19-30-15-17-31(18-16-30)22-13-8-9-14-24(22)34-7/h8-14H,15-19H2,1-7H3,(H,29,33)
InChIKeyFDFJXIRENGVBGX-UHFFFAOYSA-N
XLogP4.62
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.64
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-methoxyphenyl)piperazin-1-yl]-3,3-dimethylbutan-2-one
CID 4122027
N-(3,5-dimethylphenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
CID 6457503
N-(4-aminophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide;dihydrochloride
CID 175654262
2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 26551560
N-[(2,3-dimethylphenyl)carbamoyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
CID 9249225
N-(2-acetamidoethyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
CID 36845006
(Z)-3-amino-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]but-2-enenitrile
CID 166435242
2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl N-tert-butylcarbamate
CID 54039106
(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-phenylbut-2-enoic acid
CID 18954705
methyl 3-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenylpropanoate
CID 19433554
1-(4-fluorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone chloride
CID 53351715
N-(3-chloro-4-methoxyphenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
CID 2264838

Frequently Asked Questions

What is the IUPAC name of N-(2,6-ditert-butylphenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxopropanamide?
The IUPAC name of N-(2,6-ditert-butylphenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxopropanamide (CID 67940510) is N-(2,6-ditert-butylphenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxopropanamide.
What is the SMILES notation for N-(2,6-ditert-butylphenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxopropanamide?
The canonical SMILES for N-(2,6-ditert-butylphenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxopropanamide is COc1ccccc1N1CCN(CC(=O)C(=O)Nc2c(C(C)(C)C)cccc2C(C)(C)C)CC1.
What is the InChIKey of N-(2,6-ditert-butylphenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxopropanamide?
The InChIKey is FDFJXIRENGVBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O3/c1-27(2,3)20-11-10-12-21(28(4,5)6)25(20)29-26(33)23(32)19-30-15-17-31(18-16-30)22-13-8-9-14-24(22)34-7/h8-14H,15-19H2,1-7H3,(H,29,33).
What are the key properties of N-(2,6-ditert-butylphenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxopropanamide?
N-(2,6-ditert-butylphenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxopropanamide has a molecular weight of 465.64 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-ditert-butylphenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxopropanamide is sourced from PubChem (CID 67940510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).