methyl N-[3-(4-methoxyphenyl)prop-2-enoylamino]carbamate

C12H14N2O4 — CID 3316447

IUPACmethyl N-[3-(4-methoxyphenyl)prop-2-enoylamino]carbamate
SMILESCOC(=O)NNC(=O)C=Cc1ccc(OC)cc1
InChIInChI=1S/C12H14N2O4/c1-17-10-6-3-9(4-7-10)5-8-11(15)13-14-12(16)18-2/h3-8H,1-2H3,(H,13,15)(H,14,16)
InChIKeyPQYYQCKPMIWYMG-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.10
Rot. Bonds3

About methyl N-[3-(4-methoxyphenyl)prop-2-enoylamino]carbamate

methyl N-[3-(4-methoxyphenyl)prop-2-enoylamino]carbamate (PubChem CID 3316447) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is methyl N-[3-(4-methoxyphenyl)prop-2-enoylamino]carbamate.

Molecular Properties

Compound Namemethyl N-[3-(4-methoxyphenyl)prop-2-enoylamino]carbamate
PubChem CID3316447
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Namemethyl N-[3-(4-methoxyphenyl)prop-2-enoylamino]carbamate
SMILESCOC(=O)NNC(=O)C=Cc1ccc(OC)cc1
InChIInChI=1S/C12H14N2O4/c1-17-10-6-3-9(4-7-10)5-8-11(15)13-14-12(16)18-2/h3-8H,1-2H3,(H,13,15)(H,14,16)
InChIKeyPQYYQCKPMIWYMG-UHFFFAOYSA-N
XLogP1.10
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-methoxyphenyl)-N'-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enehydrazide
CID 21406103
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516
3-(4-methoxyphenyl)-N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]prop-2-enamide
CID 2933087
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
3-methoxy-5-(4-methoxyphenyl)penta-2,4-dienoic acid
CID 71336334
tert-butyl N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]carbamate
CID 165340759
3-(4-fluorophenyl)-N'-[2-(4-methoxyphenoxy)acetyl]prop-2-enehydrazide
CID 4294808
N'-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]pyridine-2-carbohydrazide
CID 9332350
2-[3-(4-methoxyphenyl)prop-2-enoylamino]acetic acid
CID 3401706
(E)-N-cyclopropyl-3-(4-methoxyphenyl)prop-2-enamide
CID 874267
N-(3-hydroxycyclobutyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 77104857
potassium (E)-4-(4-methoxyphenyl)-2-oxobut-3-enoic acid
CID 54609624

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-(4-methoxyphenyl)prop-2-enoylamino]carbamate?
The IUPAC name of methyl N-[3-(4-methoxyphenyl)prop-2-enoylamino]carbamate (CID 3316447) is methyl N-[3-(4-methoxyphenyl)prop-2-enoylamino]carbamate.
What is the SMILES notation for methyl N-[3-(4-methoxyphenyl)prop-2-enoylamino]carbamate?
The canonical SMILES for methyl N-[3-(4-methoxyphenyl)prop-2-enoylamino]carbamate is COC(=O)NNC(=O)C=Cc1ccc(OC)cc1.
What is the InChIKey of methyl N-[3-(4-methoxyphenyl)prop-2-enoylamino]carbamate?
The InChIKey is PQYYQCKPMIWYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-17-10-6-3-9(4-7-10)5-8-11(15)13-14-12(16)18-2/h3-8H,1-2H3,(H,13,15)(H,14,16).
What are the key properties of methyl N-[3-(4-methoxyphenyl)prop-2-enoylamino]carbamate?
methyl N-[3-(4-methoxyphenyl)prop-2-enoylamino]carbamate has a molecular weight of 250.25 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-(4-methoxyphenyl)prop-2-enoylamino]carbamate is sourced from PubChem (CID 3316447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).