methyl (E)-4-[[2-[4-(methylcarbamoyl)phenyl]acetyl]amino]but-2-enoate

C15H18N2O4 — CID 154876934

IUPACmethyl (E)-4-[[2-[4-(methylcarbamoyl)phenyl]acetyl]amino]but-2-enoate
SMILESCNC(=O)c1ccc(CC(=O)NC/C=C/C(=O)OC)cc1
InChIInChI=1S/C15H18N2O4/c1-16-15(20)12-7-5-11(6-8-12)10-13(18)17-9-3-4-14(19)21-2/h3-8H,9-10H2,1-2H3,(H,16,20)(H,17,18)/b4-3+
InChIKeyFCOKEVGJRONWGJ-ONEGZZNKSA-N
MW290.32 g/mol
LogP0.43
Rot. Bonds6

About methyl (E)-4-[[2-[4-(methylcarbamoyl)phenyl]acetyl]amino]but-2-enoate

methyl (E)-4-[[2-[4-(methylcarbamoyl)phenyl]acetyl]amino]but-2-enoate (PubChem CID 154876934) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is methyl (E)-4-[[2-[4-(methylcarbamoyl)phenyl]acetyl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[[2-[4-(methylcarbamoyl)phenyl]acetyl]amino]but-2-enoate
PubChem CID154876934
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Namemethyl (E)-4-[[2-[4-(methylcarbamoyl)phenyl]acetyl]amino]but-2-enoate
SMILESCNC(=O)c1ccc(CC(=O)NC/C=C/C(=O)OC)cc1
InChIInChI=1S/C15H18N2O4/c1-16-15(20)12-7-5-11(6-8-12)10-13(18)17-9-3-4-14(19)21-2/h3-8H,9-10H2,1-2H3,(H,16,20)(H,17,18)/b4-3+
InChIKeyFCOKEVGJRONWGJ-ONEGZZNKSA-N
XLogP0.43
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-4-[[2-[2-(2-amino-2-oxoethyl)phenyl]acetyl]amino]but-2-enoate
CID 154876872
methyl (E)-4-[[4-(2-hydroxyethoxy)benzoyl]amino]but-2-enoate
CID 146099757
ethane;N-methyl-4-(2-oxopropyl)benzamide
CID 170580328
N-methyl-4-(phosphanylmethyl)benzamide
CID 143273405
4-[[2-(4-butylphenyl)acetyl]amino]-N-methylbenzamide
CID 29442727
methyl (E)-4-[[4-(3-hydroxypyrrolidin-1-yl)benzoyl]amino]but-2-enoate
CID 146099779
methyl (E)-4-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]but-2-enoate
CID 146099713
4-[[2-(3-methoxyphenyl)acetyl]amino]-N-methylbenzamide
CID 26679644
1-N,4-N-dimethylbenzene-1,4-dicarboxamide;dimethyl benzene-1,4-dicarboxylate
CID 158994697
ethane;N-methyl-4-[(propanoylamino)methyl]benzamide
CID 145404666
4-fluoro-N-methylbenzamide;2-(4-fluorophenyl)-N-methylacetamide;1-(4-fluorophenyl)-3-methylurea;methyl N-(4-fluorophenyl)carbamate
CID 162172559
4-[(carbamoylamino)methyl]-N-methylbenzamide
CID 39969427

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[[2-[4-(methylcarbamoyl)phenyl]acetyl]amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[[2-[4-(methylcarbamoyl)phenyl]acetyl]amino]but-2-enoate (CID 154876934) is methyl (E)-4-[[2-[4-(methylcarbamoyl)phenyl]acetyl]amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[[2-[4-(methylcarbamoyl)phenyl]acetyl]amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[[2-[4-(methylcarbamoyl)phenyl]acetyl]amino]but-2-enoate is CNC(=O)c1ccc(CC(=O)NC/C=C/C(=O)OC)cc1.
What is the InChIKey of methyl (E)-4-[[2-[4-(methylcarbamoyl)phenyl]acetyl]amino]but-2-enoate?
The InChIKey is FCOKEVGJRONWGJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-16-15(20)12-7-5-11(6-8-12)10-13(18)17-9-3-4-14(19)21-2/h3-8H,9-10H2,1-2H3,(H,16,20)(H,17,18)/b4-3+.
What are the key properties of methyl (E)-4-[[2-[4-(methylcarbamoyl)phenyl]acetyl]amino]but-2-enoate?
methyl (E)-4-[[2-[4-(methylcarbamoyl)phenyl]acetyl]amino]but-2-enoate has a molecular weight of 290.32 g/mol, XLogP of 0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[[2-[4-(methylcarbamoyl)phenyl]acetyl]amino]but-2-enoate is sourced from PubChem (CID 154876934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).