N-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]butanamide

C25H39N3O3 — CID 42725378

IUPACN-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]butanamide
SMILESCCCC(=O)N(C/C=C/c1ccccc1OC)CCN1CCN(C(=O)C(C)(C)C)CC1
InChIInChI=1S/C25H39N3O3/c1-6-10-23(29)27(14-9-12-21-11-7-8-13-22(21)31-5)18-15-26-16-19-28(20-17-26)24(30)25(2,3)4/h7-9,11-13H,6,10,14-20H2,1-5H3/b12-9+
InChIKeyODWBULQTCAGEMJ-FMIVXFBMSA-N
MW429.61 g/mol
LogP3.53
Rot. Bonds9

About N-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]butanamide

N-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]butanamide (PubChem CID 42725378) has the molecular formula C25H39N3O3 and a molecular weight of 429.61 g/mol. Its IUPAC name is N-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]butanamide.

Molecular Properties

Compound NameN-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]butanamide
PubChem CID42725378
Molecular FormulaC25H39N3O3
Molecular Weight429.61 g/mol
Exact Mass429.30
IUPAC NameN-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]butanamide
SMILESCCCC(=O)N(C/C=C/c1ccccc1OC)CCN1CCN(C(=O)C(C)(C)C)CC1
InChIInChI=1S/C25H39N3O3/c1-6-10-23(29)27(14-9-12-21-11-7-8-13-22(21)31-5)18-15-26-16-19-28(20-17-26)24(30)25(2,3)4/h7-9,11-13H,6,10,14-20H2,1-5H3/b12-9+
InChIKeyODWBULQTCAGEMJ-FMIVXFBMSA-N
XLogP3.53
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[4-(3-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]butanamide
CID 42725393
N-[2-(4-decanoylpiperazin-1-yl)ethyl]-N-[3-(2-methoxyphenyl)prop-2-enyl]-3,3-dimethylbutanamide
CID 4288845
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
4-[2-[butanoyl-[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]-N-(2,4-dichlorophenyl)piperazine-1-carboxamide
CID 42710391
N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3,3-dimethyl-N-[2-[4-(3-methylbutanoyl)piperazin-1-yl]ethyl]butanamide
CID 42725372
N-(4-ethylphenyl)-4-[2-[hexanoyl-[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]piperazine-1-carboxamide
CID 6178697
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-[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-tert-butyl-4-[2-[(4-methoxybenzoyl)-[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]piperazine-1-carboxamide
CID 42710864

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]butanamide?
The IUPAC name of N-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]butanamide (CID 42725378) is N-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]butanamide.
What is the SMILES notation for N-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]butanamide?
The canonical SMILES for N-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]butanamide is CCCC(=O)N(C/C=C/c1ccccc1OC)CCN1CCN(C(=O)C(C)(C)C)CC1.
What is the InChIKey of N-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]butanamide?
The InChIKey is ODWBULQTCAGEMJ-FMIVXFBMSA-N. The full InChI is InChI=1S/C25H39N3O3/c1-6-10-23(29)27(14-9-12-21-11-7-8-13-22(21)31-5)18-15-26-16-19-28(20-17-26)24(30)25(2,3)4/h7-9,11-13H,6,10,14-20H2,1-5H3/b12-9+.
What are the key properties of N-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]butanamide?
N-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]butanamide has a molecular weight of 429.61 g/mol, XLogP of 3.53, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]butanamide is sourced from PubChem (CID 42725378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).