N-[2-(4-decanoylpiperazin-1-yl)ethyl]-N-[3-(2-methoxyphenyl)prop-2-enyl]-3,3-dimethylbutanamide

C32H53N3O3 — CID 4288845

IUPACN-[2-(4-decanoylpiperazin-1-yl)ethyl]-N-[3-(2-methoxyphenyl)prop-2-enyl]-3,3-dimethylbutanamide
SMILESCCCCCCCCCC(=O)N1CCN(CCN(CC=Cc2ccccc2OC)C(=O)CC(C)(C)C)CC1
InChIInChI=1S/C32H53N3O3/c1-6-7-8-9-10-11-12-19-30(36)35-25-22-33(23-26-35)21-24-34(31(37)27-32(2,3)4)20-15-17-28-16-13-14-18-29(28)38-5/h13-18H,6-12,19-27H2,1-5H3
InChIKeyKASGXFJRFSREOM-UHFFFAOYSA-N
MW527.79 g/mol
LogP6.26
Rot. Bonds16

About N-[2-(4-decanoylpiperazin-1-yl)ethyl]-N-[3-(2-methoxyphenyl)prop-2-enyl]-3,3-dimethylbutanamide

N-[2-(4-decanoylpiperazin-1-yl)ethyl]-N-[3-(2-methoxyphenyl)prop-2-enyl]-3,3-dimethylbutanamide (PubChem CID 4288845) has the molecular formula C32H53N3O3 and a molecular weight of 527.79 g/mol. Its IUPAC name is N-[2-(4-decanoylpiperazin-1-yl)ethyl]-N-[3-(2-methoxyphenyl)prop-2-enyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[2-(4-decanoylpiperazin-1-yl)ethyl]-N-[3-(2-methoxyphenyl)prop-2-enyl]-3,3-dimethylbutanamide
PubChem CID4288845
Molecular FormulaC32H53N3O3
Molecular Weight527.79 g/mol
Exact Mass527.41
IUPAC NameN-[2-(4-decanoylpiperazin-1-yl)ethyl]-N-[3-(2-methoxyphenyl)prop-2-enyl]-3,3-dimethylbutanamide
SMILESCCCCCCCCCC(=O)N1CCN(CCN(CC=Cc2ccccc2OC)C(=O)CC(C)(C)C)CC1
InChIInChI=1S/C32H53N3O3/c1-6-7-8-9-10-11-12-19-30(36)35-25-22-33(23-26-35)21-24-34(31(37)27-32(2,3)4)20-15-17-28-16-13-14-18-29(28)38-5/h13-18H,6-12,19-27H2,1-5H3
InChIKeyKASGXFJRFSREOM-UHFFFAOYSA-N
XLogP6.26
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.79
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3,3-dimethyl-N-[2-[4-(3-methylbutanoyl)piperazin-1-yl]ethyl]butanamide
CID 42725372
N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3,3-dimethyl-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethyl]butanamide
CID 42725358
N-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3,3-dimethylbutanamide
CID 42725361
N-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]butanamide
CID 42725378
N-(2-bromophenyl)-4-[2-[3,3-dimethylbutanoyl-[3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]piperazine-1-carboxamide
CID 4288149
N-(4-ethylphenyl)-4-[2-[hexanoyl-[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]piperazine-1-carboxamide
CID 6178697
N-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-N-[3-(2-methoxyphenyl)prop-2-enyl]hexanamide
CID 3568708
ethyl 4-[4-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-(4-methylbenzoyl)amino]ethyl]piperazin-1-yl]-4-oxobutanoate
CID 42725350
N-[2-[4-(3-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]butanamide
CID 42725393
N-(4-bromophenyl)-4-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-pentanoylamino]ethyl]piperazine-1-carboxamide
CID 42710320
N-(4-ethoxyphenyl)-4-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-pentanoylamino]ethyl]piperazine-1-carboxamide
CID 6287529
N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]ethyl]acetamide
CID 42725163

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-decanoylpiperazin-1-yl)ethyl]-N-[3-(2-methoxyphenyl)prop-2-enyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[2-(4-decanoylpiperazin-1-yl)ethyl]-N-[3-(2-methoxyphenyl)prop-2-enyl]-3,3-dimethylbutanamide (CID 4288845) is N-[2-(4-decanoylpiperazin-1-yl)ethyl]-N-[3-(2-methoxyphenyl)prop-2-enyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[2-(4-decanoylpiperazin-1-yl)ethyl]-N-[3-(2-methoxyphenyl)prop-2-enyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[2-(4-decanoylpiperazin-1-yl)ethyl]-N-[3-(2-methoxyphenyl)prop-2-enyl]-3,3-dimethylbutanamide is CCCCCCCCCC(=O)N1CCN(CCN(CC=Cc2ccccc2OC)C(=O)CC(C)(C)C)CC1.
What is the InChIKey of N-[2-(4-decanoylpiperazin-1-yl)ethyl]-N-[3-(2-methoxyphenyl)prop-2-enyl]-3,3-dimethylbutanamide?
The InChIKey is KASGXFJRFSREOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H53N3O3/c1-6-7-8-9-10-11-12-19-30(36)35-25-22-33(23-26-35)21-24-34(31(37)27-32(2,3)4)20-15-17-28-16-13-14-18-29(28)38-5/h13-18H,6-12,19-27H2,1-5H3.
What are the key properties of N-[2-(4-decanoylpiperazin-1-yl)ethyl]-N-[3-(2-methoxyphenyl)prop-2-enyl]-3,3-dimethylbutanamide?
N-[2-(4-decanoylpiperazin-1-yl)ethyl]-N-[3-(2-methoxyphenyl)prop-2-enyl]-3,3-dimethylbutanamide has a molecular weight of 527.79 g/mol, XLogP of 6.26, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-decanoylpiperazin-1-yl)ethyl]-N-[3-(2-methoxyphenyl)prop-2-enyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 4288845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).