methyl N-[(E)-3-(dimethylamino)-3-oxo-1-phenylprop-1-en-2-yl]carbamate

C13H16N2O3 — CID 167060738

IUPACmethyl N-[(E)-3-(dimethylamino)-3-oxo-1-phenylprop-1-en-2-yl]carbamate
SMILESCOC(=O)N/C(=C/c1ccccc1)C(=O)N(C)C
InChIInChI=1S/C13H16N2O3/c1-15(2)12(16)11(14-13(17)18-3)9-10-7-5-4-6-8-10/h4-9H,1-3H3,(H,14,17)/b11-9+
InChIKeyJPEYNMGCQMXJFI-PKNBQFBNSA-N
MW248.28 g/mol
LogP1.47
Rot. Bonds3

About methyl N-[(E)-3-(dimethylamino)-3-oxo-1-phenylprop-1-en-2-yl]carbamate

methyl N-[(E)-3-(dimethylamino)-3-oxo-1-phenylprop-1-en-2-yl]carbamate (PubChem CID 167060738) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is methyl N-[(E)-3-(dimethylamino)-3-oxo-1-phenylprop-1-en-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(E)-3-(dimethylamino)-3-oxo-1-phenylprop-1-en-2-yl]carbamate
PubChem CID167060738
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Namemethyl N-[(E)-3-(dimethylamino)-3-oxo-1-phenylprop-1-en-2-yl]carbamate
SMILESCOC(=O)N/C(=C/c1ccccc1)C(=O)N(C)C
InChIInChI=1S/C13H16N2O3/c1-15(2)12(16)11(14-13(17)18-3)9-10-7-5-4-6-8-10/h4-9H,1-3H3,(H,14,17)/b11-9+
InChIKeyJPEYNMGCQMXJFI-PKNBQFBNSA-N
XLogP1.47
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.47
H-Bond Donors ≤ 51
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-(dimethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 740454
N-[(E)-3-(dimethylamino)-1-(4-hydroxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6244466
N-[(E)-1-(4-cyanophenyl)-3-(dimethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 5369515
(E)-N,N,2-trimethyl-3-phenylprop-2-enamide
CID 6372631
N-[(Z)-3-(dimethylamino)-3-oxo-1-(3-phenoxyphenyl)prop-1-en-2-yl]-4-methylbenzamide
CID 75408821
2-cyano-N,N-dimethyl-3-phenylprop-2-enamide
CID 71357997
N-[(Z)-3-(2,2-dimethylhydrazinyl)-3-oxo-1-phenylprop-1-en-2-yl]acetamide
CID 9163961
2-methoxy-3-phenylprop-2-enoic acid
CID 7021154
N-[(2E,4Z)-1-(dimethylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
CID 20831443
benzyl N-[(E)-3-oxo-1-phenylbut-1-en-2-yl]carbamate
CID 24978272
CID 159805914
CID 159805914

Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-3-(dimethylamino)-3-oxo-1-phenylprop-1-en-2-yl]carbamate?
The IUPAC name of methyl N-[(E)-3-(dimethylamino)-3-oxo-1-phenylprop-1-en-2-yl]carbamate (CID 167060738) is methyl N-[(E)-3-(dimethylamino)-3-oxo-1-phenylprop-1-en-2-yl]carbamate.
What is the SMILES notation for methyl N-[(E)-3-(dimethylamino)-3-oxo-1-phenylprop-1-en-2-yl]carbamate?
The canonical SMILES for methyl N-[(E)-3-(dimethylamino)-3-oxo-1-phenylprop-1-en-2-yl]carbamate is COC(=O)N/C(=C/c1ccccc1)C(=O)N(C)C.
What is the InChIKey of methyl N-[(E)-3-(dimethylamino)-3-oxo-1-phenylprop-1-en-2-yl]carbamate?
The InChIKey is JPEYNMGCQMXJFI-PKNBQFBNSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-15(2)12(16)11(14-13(17)18-3)9-10-7-5-4-6-8-10/h4-9H,1-3H3,(H,14,17)/b11-9+.
What are the key properties of methyl N-[(E)-3-(dimethylamino)-3-oxo-1-phenylprop-1-en-2-yl]carbamate?
methyl N-[(E)-3-(dimethylamino)-3-oxo-1-phenylprop-1-en-2-yl]carbamate has a molecular weight of 248.28 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-3-(dimethylamino)-3-oxo-1-phenylprop-1-en-2-yl]carbamate is sourced from PubChem (CID 167060738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).