2-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]acetate

C20H20N3O4- — CID 7032257

IUPAC2-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]acetate
SMILESCN(C)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCC(=O)[O-])cc1
InChIInChI=1S/C20H21N3O4/c1-23(2)16-10-8-14(9-11-16)12-17(20(27)21-13-18(24)25)22-19(26)15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,21,27)(H,22,26)(H,24,25)/p-1/b17-12+
InChIKeyXOCOOJZYVKKURB-SFQUDFHCSA-M
MW366.40 g/mol
LogP0.39
Rot. Bonds7

About 2-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]acetate

2-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]acetate (PubChem CID 7032257) has the molecular formula C20H20N3O4- and a molecular weight of 366.40 g/mol. Its IUPAC name is 2-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]acetate.

Molecular Properties

Compound Name2-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]acetate
PubChem CID7032257
Molecular FormulaC20H20N3O4-
Molecular Weight366.40 g/mol
Exact Mass366.15
IUPAC Name2-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]acetate
SMILESCN(C)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCC(=O)[O-])cc1
InChIInChI=1S/C20H21N3O4/c1-23(2)16-10-8-14(9-11-16)12-17(20(27)21-13-18(24)25)22-19(26)15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,21,27)(H,22,26)(H,24,25)/p-1/b17-12+
InChIKeyXOCOOJZYVKKURB-SFQUDFHCSA-M
XLogP0.39
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-[4-(dimethylamino)phenyl]-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide
CID 3093528
N-[1-[4-(dimethylamino)phenyl]-3-(hexylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3648747
N-[(E)-1-[4-(dimethylamino)phenyl]-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 1097351
2-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]acetic acid
CID 13436685
N-[(Z)-3-(2-tert-butylhydrazinyl)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 6513226
2-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]butanedioic acid
CID 6109488
N-[(E)-1-[4-(dimethylamino)phenyl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide
CID 6248371
N-[(Z)-3-(4-chloroanilino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 2193641
N-[1-[4-(dimethylamino)phenyl]-3-(2-methoxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 2840797
3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoate
CID 7290554
N-[1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 135684223
N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[2-(4-methylphenyl)sulfonylhydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 51059561

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]acetate?
The IUPAC name of 2-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]acetate (CID 7032257) is 2-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]acetate.
What is the SMILES notation for 2-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]acetate?
The canonical SMILES for 2-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]acetate is CN(C)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCC(=O)[O-])cc1.
What is the InChIKey of 2-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]acetate?
The InChIKey is XOCOOJZYVKKURB-SFQUDFHCSA-M. The full InChI is InChI=1S/C20H21N3O4/c1-23(2)16-10-8-14(9-11-16)12-17(20(27)21-13-18(24)25)22-19(26)15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,21,27)(H,22,26)(H,24,25)/p-1/b17-12+.
What are the key properties of 2-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]acetate?
2-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]acetate has a molecular weight of 366.40 g/mol, XLogP of 0.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]acetate is sourced from PubChem (CID 7032257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).