[3-[[4-(2-methylprop-2-enoylamino)phenyl]methylcarbamoyl]phenyl] acetate

C20H20N2O4 — CID 108928520

IUPAC[3-[[4-(2-methylprop-2-enoylamino)phenyl]methylcarbamoyl]phenyl] acetate
SMILESC=C(C)C(=O)Nc1ccc(CNC(=O)c2cccc(OC(C)=O)c2)cc1
InChIInChI=1S/C20H20N2O4/c1-13(2)19(24)22-17-9-7-15(8-10-17)12-21-20(25)16-5-4-6-18(11-16)26-14(3)23/h4-11H,1,12H2,2-3H3,(H,21,25)(H,22,24)
InChIKeyKHPHEJDEKFOUBZ-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.06
Rot. Bonds6

About [3-[[4-(2-methylprop-2-enoylamino)phenyl]methylcarbamoyl]phenyl] acetate

[3-[[4-(2-methylprop-2-enoylamino)phenyl]methylcarbamoyl]phenyl] acetate (PubChem CID 108928520) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is [3-[[4-(2-methylprop-2-enoylamino)phenyl]methylcarbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[4-(2-methylprop-2-enoylamino)phenyl]methylcarbamoyl]phenyl] acetate
PubChem CID108928520
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name[3-[[4-(2-methylprop-2-enoylamino)phenyl]methylcarbamoyl]phenyl] acetate
SMILESC=C(C)C(=O)Nc1ccc(CNC(=O)c2cccc(OC(C)=O)c2)cc1
InChIInChI=1S/C20H20N2O4/c1-13(2)19(24)22-17-9-7-15(8-10-17)12-21-20(25)16-5-4-6-18(11-16)26-14(3)23/h4-11H,1,12H2,2-3H3,(H,21,25)(H,22,24)
InChIKeyKHPHEJDEKFOUBZ-UHFFFAOYSA-N
XLogP3.06
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[[4-(prop-2-enoylamino)phenyl]methylcarbamoyl]phenyl] acetate
CID 108928514
[3-[[4-[[2-(2-bromophenyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928432
[3-[[4-[[(4-methoxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928173
[3-[[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928421
[3-[[4-[[[2-(4-chlorophenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928447
[3-[[4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928240
[3-[[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928486
[3-[[3-(2-methylpropanoylamino)phenyl]methylcarbamoyl]phenyl] acetate
CID 108929186
[3-[[3-[[(3-methylbenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108929113
[3-[[4-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928317
[3-[[4-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928275
[3-[[3-[[(4-chlorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928977

Frequently Asked Questions

What is the IUPAC name of [3-[[4-(2-methylprop-2-enoylamino)phenyl]methylcarbamoyl]phenyl] acetate?
The IUPAC name of [3-[[4-(2-methylprop-2-enoylamino)phenyl]methylcarbamoyl]phenyl] acetate (CID 108928520) is [3-[[4-(2-methylprop-2-enoylamino)phenyl]methylcarbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[[4-(2-methylprop-2-enoylamino)phenyl]methylcarbamoyl]phenyl] acetate?
The canonical SMILES for [3-[[4-(2-methylprop-2-enoylamino)phenyl]methylcarbamoyl]phenyl] acetate is C=C(C)C(=O)Nc1ccc(CNC(=O)c2cccc(OC(C)=O)c2)cc1.
What is the InChIKey of [3-[[4-(2-methylprop-2-enoylamino)phenyl]methylcarbamoyl]phenyl] acetate?
The InChIKey is KHPHEJDEKFOUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-13(2)19(24)22-17-9-7-15(8-10-17)12-21-20(25)16-5-4-6-18(11-16)26-14(3)23/h4-11H,1,12H2,2-3H3,(H,21,25)(H,22,24).
What are the key properties of [3-[[4-(2-methylprop-2-enoylamino)phenyl]methylcarbamoyl]phenyl] acetate?
[3-[[4-(2-methylprop-2-enoylamino)phenyl]methylcarbamoyl]phenyl] acetate has a molecular weight of 352.39 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(2-methylprop-2-enoylamino)phenyl]methylcarbamoyl]phenyl] acetate is sourced from PubChem (CID 108928520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).