N-[2-(3-chlorophenyl)ethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide

C21H23ClN2O3 — CID 51177311

IUPACN-[2-(3-chlorophenyl)ethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
SMILESCOc1ccc(/C=C/C(=O)NC(C)C(=O)NCCc2cccc(Cl)c2)cc1
InChIInChI=1S/C21H23ClN2O3/c1-15(21(26)23-13-12-17-4-3-5-18(22)14-17)24-20(25)11-8-16-6-9-19(27-2)10-7-16/h3-11,14-15H,12-13H2,1-2H3,(H,23,26)(H,24,25)/b11-8+
InChIKeyHCTPAFPKJOXGPC-DHZHZOJOSA-N
MW386.88 g/mol
LogP3.23
Rot. Bonds8

About N-[2-(3-chlorophenyl)ethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide

N-[2-(3-chlorophenyl)ethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide (PubChem CID 51177311) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)ethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)ethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
PubChem CID51177311
Molecular FormulaC21H23ClN2O3
Molecular Weight386.88 g/mol
Exact Mass386.14
IUPAC NameN-[2-(3-chlorophenyl)ethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
SMILESCOc1ccc(/C=C/C(=O)NC(C)C(=O)NCCc2cccc(Cl)c2)cc1
InChIInChI=1S/C21H23ClN2O3/c1-15(21(26)23-13-12-17-4-3-5-18(22)14-17)24-20(25)11-8-16-6-9-19(27-2)10-7-16/h3-11,14-15H,12-13H2,1-2H3,(H,23,26)(H,24,25)/b11-8+
InChIKeyHCTPAFPKJOXGPC-DHZHZOJOSA-N
XLogP3.23
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-fluorophenyl)ethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 51214636
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 18163572
N-[(3-chlorophenyl)methyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51163645
N-[(4-methoxyphenyl)methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 18162307
2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-N-(4-phenylbutan-2-yl)propanamide
CID 51157915
N-[2-(1H-indol-3-yl)ethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 51142965
N-[(5-chlorothiophen-2-yl)methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 46402193
N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 55797339
(4-chlorophenyl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 7573559
N-[2-(3-chlorophenyl)ethyl]-2-methylpropanamide
CID 4249207
(E)-N-[2-(3-chlorophenyl)ethyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide
CID 34406222
N-(3-hydroxyphenyl)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 78783119

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)ethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide?
The IUPAC name of N-[2-(3-chlorophenyl)ethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide (CID 51177311) is N-[2-(3-chlorophenyl)ethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)ethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide?
The canonical SMILES for N-[2-(3-chlorophenyl)ethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide is COc1ccc(/C=C/C(=O)NC(C)C(=O)NCCc2cccc(Cl)c2)cc1.
What is the InChIKey of N-[2-(3-chlorophenyl)ethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide?
The InChIKey is HCTPAFPKJOXGPC-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H23ClN2O3/c1-15(21(26)23-13-12-17-4-3-5-18(22)14-17)24-20(25)11-8-16-6-9-19(27-2)10-7-16/h3-11,14-15H,12-13H2,1-2H3,(H,23,26)(H,24,25)/b11-8+.
What are the key properties of N-[2-(3-chlorophenyl)ethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide?
N-[2-(3-chlorophenyl)ethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide has a molecular weight of 386.88 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)ethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide is sourced from PubChem (CID 51177311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).