[3-[[(E)-2-methylbut-2-enoyl]amino]phenyl] N-methylcarbamate

C13H16N2O3 — CID 6070588

IUPAC[3-[[(E)-2-methylbut-2-enoyl]amino]phenyl] N-methylcarbamate
SMILESC/C=C(\C)C(=O)Nc1cccc(OC(=O)NC)c1
InChIInChI=1S/C13H16N2O3/c1-4-9(2)12(16)15-10-6-5-7-11(8-10)18-13(17)14-3/h4-8H,1-3H3,(H,14,17)(H,15,16)/b9-4+
InChIKeyIAUOJNZQBAAHAZ-RUDMXATFSA-N
MW248.28 g/mol
LogP2.31
Rot. Bonds3

About [3-[[(E)-2-methylbut-2-enoyl]amino]phenyl] N-methylcarbamate

[3-[[(E)-2-methylbut-2-enoyl]amino]phenyl] N-methylcarbamate (PubChem CID 6070588) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is [3-[[(E)-2-methylbut-2-enoyl]amino]phenyl] N-methylcarbamate.

Molecular Properties

Compound Name[3-[[(E)-2-methylbut-2-enoyl]amino]phenyl] N-methylcarbamate
PubChem CID6070588
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name[3-[[(E)-2-methylbut-2-enoyl]amino]phenyl] N-methylcarbamate
SMILESC/C=C(\C)C(=O)Nc1cccc(OC(=O)NC)c1
InChIInChI=1S/C13H16N2O3/c1-4-9(2)12(16)15-10-6-5-7-11(8-10)18-13(17)14-3/h4-8H,1-3H3,(H,14,17)(H,15,16)/b9-4+
InChIKeyIAUOJNZQBAAHAZ-RUDMXATFSA-N
XLogP2.31
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.31
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

[3-(phenoxycarbonylamino)phenyl] N-methylcarbamate
CID 134105214
(E)-N-(3-ethoxyphenyl)-2-methylbut-2-enamide
CID 134119682
[3-(butoxycarbonylamino)phenyl] N-methylcarbamate
CID 134105211
[3-[(2-chlorophenyl)carbamoylamino]phenyl] N-methylcarbamate
CID 134123011
(E)-2-methyl-N-(3-propan-2-ylphenyl)but-2-enamide
CID 142547817
[3-(methylcarbamothioylamino)phenyl] N-phenylcarbamate
CID 160992044
[3-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)phenyl] N-methylcarbamate
CID 88777476
2-methyl-N-[3-[methyl(pyridin-3-yl)amino]phenyl]but-2-enamide
CID 123421732
[3-(methylcarbamoylamino)phenyl] N-(4-methylphenyl)carbamate
CID 134123027
[3-(methylcarbamoylamino)phenyl] N-(2,6-dichlorophenyl)carbamate
CID 134094489
(3-isocyanophenyl) N-methylcarbamate
CID 54081257
(E)-3-(3,4-dimethoxyphenyl)-N-(3-methoxyphenyl)-2-methylprop-2-enamide
CID 84575847

Frequently Asked Questions

What is the IUPAC name of [3-[[(E)-2-methylbut-2-enoyl]amino]phenyl] N-methylcarbamate?
The IUPAC name of [3-[[(E)-2-methylbut-2-enoyl]amino]phenyl] N-methylcarbamate (CID 6070588) is [3-[[(E)-2-methylbut-2-enoyl]amino]phenyl] N-methylcarbamate.
What is the SMILES notation for [3-[[(E)-2-methylbut-2-enoyl]amino]phenyl] N-methylcarbamate?
The canonical SMILES for [3-[[(E)-2-methylbut-2-enoyl]amino]phenyl] N-methylcarbamate is C/C=C(\C)C(=O)Nc1cccc(OC(=O)NC)c1.
What is the InChIKey of [3-[[(E)-2-methylbut-2-enoyl]amino]phenyl] N-methylcarbamate?
The InChIKey is IAUOJNZQBAAHAZ-RUDMXATFSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-4-9(2)12(16)15-10-6-5-7-11(8-10)18-13(17)14-3/h4-8H,1-3H3,(H,14,17)(H,15,16)/b9-4+.
What are the key properties of [3-[[(E)-2-methylbut-2-enoyl]amino]phenyl] N-methylcarbamate?
[3-[[(E)-2-methylbut-2-enoyl]amino]phenyl] N-methylcarbamate has a molecular weight of 248.28 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(E)-2-methylbut-2-enoyl]amino]phenyl] N-methylcarbamate is sourced from PubChem (CID 6070588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).