4-[[[(Z)-2-acetamido-3-phenylprop-2-enoyl]-methylamino]methyl]-N-methylbenzamide

C21H23N3O3 — CID 8965459

IUPAC4-[[[(Z)-2-acetamido-3-phenylprop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN(C)C(=O)/C(=C/c2ccccc2)NC(C)=O)cc1
InChIInChI=1S/C21H23N3O3/c1-15(25)23-19(13-16-7-5-4-6-8-16)21(27)24(3)14-17-9-11-18(12-10-17)20(26)22-2/h4-13H,14H2,1-3H3,(H,22,26)(H,23,25)/b19-13-
InChIKeyHVBYIIOXFZHQGA-UYRXBGFRSA-N
MW365.43 g/mol
LogP2.18
Rot. Bonds6

About 4-[[[(Z)-2-acetamido-3-phenylprop-2-enoyl]-methylamino]methyl]-N-methylbenzamide

4-[[[(Z)-2-acetamido-3-phenylprop-2-enoyl]-methylamino]methyl]-N-methylbenzamide (PubChem CID 8965459) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 4-[[[(Z)-2-acetamido-3-phenylprop-2-enoyl]-methylamino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[[(Z)-2-acetamido-3-phenylprop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
PubChem CID8965459
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name4-[[[(Z)-2-acetamido-3-phenylprop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN(C)C(=O)/C(=C/c2ccccc2)NC(C)=O)cc1
InChIInChI=1S/C21H23N3O3/c1-15(25)23-19(13-16-7-5-4-6-8-16)21(27)24(3)14-17-9-11-18(12-10-17)20(26)22-2/h4-13H,14H2,1-3H3,(H,22,26)(H,23,25)/b19-13-
InChIKeyHVBYIIOXFZHQGA-UYRXBGFRSA-N
XLogP2.18
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.18
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

(Z)-2-acetamido-N,N-dimethyl-3-phenylprop-2-enamide
CID 29278022
N-[3-[[4-(dimethylamino)phenyl]methyl-methylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 103599458
4-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8967218
4-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-4-oxobutanoic acid
CID 60699252
N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 8967044
N-[(Z)-3-(2,2-dimethylhydrazinyl)-3-oxo-1-phenylprop-1-en-2-yl]acetamide
CID 9163961
N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]naphthalene-2-carboxamide
CID 8964487
N-methyl-4-[[methyl-[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide
CID 8964734
4-[[benzenesulfonyl(methyl)amino]methyl]-N-methylbenzamide
CID 26541994
N-[(E)-3-(dimethylamino)-1-(4-hydroxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6244466
4-[[2-aminopropanoyl(methyl)amino]methyl]-N-methylbenzamide
CID 54871424
4-[[2-bromopropanoyl(methyl)amino]methyl]-N-methylbenzamide
CID 114014417

Frequently Asked Questions

What is the IUPAC name of 4-[[[(Z)-2-acetamido-3-phenylprop-2-enoyl]-methylamino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[[(Z)-2-acetamido-3-phenylprop-2-enoyl]-methylamino]methyl]-N-methylbenzamide (CID 8965459) is 4-[[[(Z)-2-acetamido-3-phenylprop-2-enoyl]-methylamino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[[(Z)-2-acetamido-3-phenylprop-2-enoyl]-methylamino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[[(Z)-2-acetamido-3-phenylprop-2-enoyl]-methylamino]methyl]-N-methylbenzamide is CNC(=O)c1ccc(CN(C)C(=O)/C(=C/c2ccccc2)NC(C)=O)cc1.
What is the InChIKey of 4-[[[(Z)-2-acetamido-3-phenylprop-2-enoyl]-methylamino]methyl]-N-methylbenzamide?
The InChIKey is HVBYIIOXFZHQGA-UYRXBGFRSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-15(25)23-19(13-16-7-5-4-6-8-16)21(27)24(3)14-17-9-11-18(12-10-17)20(26)22-2/h4-13H,14H2,1-3H3,(H,22,26)(H,23,25)/b19-13-.
What are the key properties of 4-[[[(Z)-2-acetamido-3-phenylprop-2-enoyl]-methylamino]methyl]-N-methylbenzamide?
4-[[[(Z)-2-acetamido-3-phenylprop-2-enoyl]-methylamino]methyl]-N-methylbenzamide has a molecular weight of 365.43 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(Z)-2-acetamido-3-phenylprop-2-enoyl]-methylamino]methyl]-N-methylbenzamide is sourced from PubChem (CID 8965459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).