N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]ethyl]acetamide

C27H33N3O3 — CID 42725163

IUPACN-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]ethyl]acetamide
SMILESCOc1ccccc1/C=C/CN(CCN1CCN(C(=O)/C=C/c2ccccc2)CC1)C(C)=O
InChIInChI=1S/C27H33N3O3/c1-23(31)29(16-8-12-25-11-6-7-13-26(25)33-2)20-17-28-18-21-30(22-19-28)27(32)15-14-24-9-4-3-5-10-24/h3-15H,16-22H2,1-2H3/b12-8+,15-14+
InChIKeyBQNCVHAMFVEHQH-CCQVQAEASA-N
MW447.58 g/mol
LogP3.41
Rot. Bonds9

About N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]ethyl]acetamide

N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]ethyl]acetamide (PubChem CID 42725163) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]ethyl]acetamide
PubChem CID42725163
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC NameN-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]ethyl]acetamide
SMILESCOc1ccccc1/C=C/CN(CCN1CCN(C(=O)/C=C/c2ccccc2)CC1)C(C)=O
InChIInChI=1S/C27H33N3O3/c1-23(31)29(16-8-12-25-11-6-7-13-26(25)33-2)20-17-28-18-21-30(22-19-28)27(32)15-14-24-9-4-3-5-10-24/h3-15H,16-22H2,1-2H3/b12-8+,15-14+
InChIKeyBQNCVHAMFVEHQH-CCQVQAEASA-N
XLogP3.41
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]cyclohexanecarboxamide
CID 42725326
N-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]acetamide
CID 42725164
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-(2,2-dimethylpropanoyl)piperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]butanamide
CID 42725378
N-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3,3-dimethylbutanamide
CID 42725361
N-[2-(4-decanoylpiperazin-1-yl)ethyl]-N-[3-(2-methoxyphenyl)prop-2-enyl]-3,3-dimethylbutanamide
CID 4288845
1-(4-ethylpiperazin-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 102603388
N-[2-[4-(3-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]butanamide
CID 42725393
ethyl 4-[4-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-(4-methylbenzoyl)amino]ethyl]piperazin-1-yl]-4-oxobutanoate
CID 42725350
4-methoxy-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]ethyl]benzamide
CID 42723959
3-chloro-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]ethyl]benzamide
CID 42725239

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]ethyl]acetamide?
The IUPAC name of N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]ethyl]acetamide (CID 42725163) is N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]ethyl]acetamide.
What is the SMILES notation for N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]ethyl]acetamide?
The canonical SMILES for N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]ethyl]acetamide is COc1ccccc1/C=C/CN(CCN1CCN(C(=O)/C=C/c2ccccc2)CC1)C(C)=O.
What is the InChIKey of N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]ethyl]acetamide?
The InChIKey is BQNCVHAMFVEHQH-CCQVQAEASA-N. The full InChI is InChI=1S/C27H33N3O3/c1-23(31)29(16-8-12-25-11-6-7-13-26(25)33-2)20-17-28-18-21-30(22-19-28)27(32)15-14-24-9-4-3-5-10-24/h3-15H,16-22H2,1-2H3/b12-8+,15-14+.
What are the key properties of N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]ethyl]acetamide?
N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]ethyl]acetamide has a molecular weight of 447.58 g/mol, XLogP of 3.41, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]ethyl]acetamide is sourced from PubChem (CID 42725163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).