2-[[(E)-3-(4-methoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]prop-2-enoyl]amino]acetate

C21H19N2O5- — CID 7381134

IUPAC2-[[(E)-3-(4-methoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]prop-2-enoyl]amino]acetate
SMILESCOc1ccc(/C=C(/NC(=O)/C=C/c2ccccc2)C(=O)NCC(=O)[O-])cc1
InChIInChI=1S/C21H20N2O5/c1-28-17-10-7-16(8-11-17)13-18(21(27)22-14-20(25)26)23-19(24)12-9-15-5-3-2-4-6-15/h2-13H,14H2,1H3,(H,22,27)(H,23,24)(H,25,26)/p-1/b12-9+,18-13+
InChIKeyKSJIZZUJDNLCDC-HEMGCLFMSA-M
MW379.39 g/mol
LogP0.73
Rot. Bonds8

About 2-[[(E)-3-(4-methoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]prop-2-enoyl]amino]acetate

2-[[(E)-3-(4-methoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]prop-2-enoyl]amino]acetate (PubChem CID 7381134) has the molecular formula C21H19N2O5- and a molecular weight of 379.39 g/mol. Its IUPAC name is 2-[[(E)-3-(4-methoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]prop-2-enoyl]amino]acetate.

Molecular Properties

Compound Name2-[[(E)-3-(4-methoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]prop-2-enoyl]amino]acetate
PubChem CID7381134
Molecular FormulaC21H19N2O5-
Molecular Weight379.39 g/mol
Exact Mass379.13
IUPAC Name2-[[(E)-3-(4-methoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]prop-2-enoyl]amino]acetate
SMILESCOc1ccc(/C=C(/NC(=O)/C=C/c2ccccc2)C(=O)NCC(=O)[O-])cc1
InChIInChI=1S/C21H20N2O5/c1-28-17-10-7-16(8-11-17)13-18(21(27)22-14-20(25)26)23-19(24)12-9-15-5-3-2-4-6-15/h2-13H,14H2,1H3,(H,22,27)(H,23,24)(H,25,26)/p-1/b12-9+,18-13+
InChIKeyKSJIZZUJDNLCDC-HEMGCLFMSA-M
XLogP0.73
TPSA107.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium 2-[[2-[3-(4-methoxyphenyl)prop-2-enoylamino]acetyl]amino]acetate
CID 142735425
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516
4-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoate
CID 7381277
(Z)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-phenyl-N-propylprop-2-enamide
CID 155278061
2-[3-(4-methoxyphenyl)prop-2-enoylamino]acetic acid
CID 3401706
(Z)-3-phenyl-2-[[(Z)-3-phenylprop-2-enoyl]amino]prop-2-enoic acid
CID 92899678
2-[[(E)-3-(4-bromophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]acetate
CID 2270494
(Z)-3-[4-(dimethylamino)phenyl]-2-(3-phenylprop-2-enoylamino)-N-propylprop-2-enamide
CID 155277948
3-(4-methoxyphenyl)-N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]prop-2-enamide
CID 2933087
N-[(Z)-3-(2-methoxyethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2232798
2-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]acetate
CID 7032257
N-butyl-3-(furan-2-yl)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]prop-2-enamide
CID 2929014

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(4-methoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]prop-2-enoyl]amino]acetate?
The IUPAC name of 2-[[(E)-3-(4-methoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]prop-2-enoyl]amino]acetate (CID 7381134) is 2-[[(E)-3-(4-methoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]prop-2-enoyl]amino]acetate.
What is the SMILES notation for 2-[[(E)-3-(4-methoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]prop-2-enoyl]amino]acetate?
The canonical SMILES for 2-[[(E)-3-(4-methoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]prop-2-enoyl]amino]acetate is COc1ccc(/C=C(/NC(=O)/C=C/c2ccccc2)C(=O)NCC(=O)[O-])cc1.
What is the InChIKey of 2-[[(E)-3-(4-methoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]prop-2-enoyl]amino]acetate?
The InChIKey is KSJIZZUJDNLCDC-HEMGCLFMSA-M. The full InChI is InChI=1S/C21H20N2O5/c1-28-17-10-7-16(8-11-17)13-18(21(27)22-14-20(25)26)23-19(24)12-9-15-5-3-2-4-6-15/h2-13H,14H2,1H3,(H,22,27)(H,23,24)(H,25,26)/p-1/b12-9+,18-13+.
What are the key properties of 2-[[(E)-3-(4-methoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]prop-2-enoyl]amino]acetate?
2-[[(E)-3-(4-methoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]prop-2-enoyl]amino]acetate has a molecular weight of 379.39 g/mol, XLogP of 0.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(4-methoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]prop-2-enoyl]amino]acetate is sourced from PubChem (CID 7381134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).