methyl N-[4-[[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]methyl]phenyl]carbamate

C20H21N3O4 — CID 55845795

IUPACmethyl N-[4-[[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]methyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(CNC(=O)CNC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C20H21N3O4/c1-27-20(26)23-17-10-7-16(8-11-17)13-21-19(25)14-22-18(24)12-9-15-5-3-2-4-6-15/h2-12H,13-14H2,1H3,(H,21,25)(H,22,24)(H,23,26)/b12-9+
InChIKeyJWIUQUHDXBFYNT-FMIVXFBMSA-N
MW367.41 g/mol
LogP2.31
Rot. Bonds7

About methyl N-[4-[[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]methyl]phenyl]carbamate

methyl N-[4-[[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]methyl]phenyl]carbamate (PubChem CID 55845795) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is methyl N-[4-[[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]methyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]methyl]phenyl]carbamate
PubChem CID55845795
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Namemethyl N-[4-[[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]methyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(CNC(=O)CNC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C20H21N3O4/c1-27-20(26)23-17-10-7-16(8-11-17)13-21-19(25)14-22-18(24)12-9-15-5-3-2-4-6-15/h2-12H,13-14H2,1H3,(H,21,25)(H,22,24)(H,23,26)/b12-9+
InChIKeyJWIUQUHDXBFYNT-FMIVXFBMSA-N
XLogP2.31
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-(4-methylanilino)-2-oxoethyl]-3-phenylprop-2-enamide
CID 9411615
tert-butyl N-[2-[[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917815
(E)-N-[2-[2-[2-(4-methoxyanilino)acetyl]hydrazinyl]-2-oxoethyl]-3-phenylprop-2-enamide
CID 55350882
methyl 2-(3-phenylprop-2-enoylamino)acetate
CID 582979
(E)-N-[2-oxo-2-(prop-2-enylamino)ethyl]-3-phenylprop-2-enamide
CID 9442241
[2-(4-acetamidoanilino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
CID 7991851
(E)-N-[2-oxo-2-[2-[(4-propan-2-ylphenyl)carbamothioyl]hydrazinyl]ethyl]-3-phenylprop-2-enamide
CID 9157643
(E)-N-[2-(3-methylanilino)-2-oxoethyl]-3-phenylprop-2-enamide
CID 9341605
methyl N-[4-[(prop-2-enoylamino)methyl]phenyl]carbamate
CID 115357516
(E)-N-[4-[(2-methoxyacetyl)amino]phenyl]-3-phenylprop-2-enamide
CID 35332007
methyl N-[4-(benzylcarbamoyl)phenyl]carbamate
CID 803106
tert-butyl N-[3-[4-[[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108920713

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]methyl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]methyl]phenyl]carbamate (CID 55845795) is methyl N-[4-[[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]methyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]methyl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]methyl]phenyl]carbamate is COC(=O)Nc1ccc(CNC(=O)CNC(=O)/C=C/c2ccccc2)cc1.
What is the InChIKey of methyl N-[4-[[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]methyl]phenyl]carbamate?
The InChIKey is JWIUQUHDXBFYNT-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-27-20(26)23-17-10-7-16(8-11-17)13-21-19(25)14-22-18(24)12-9-15-5-3-2-4-6-15/h2-12H,13-14H2,1H3,(H,21,25)(H,22,24)(H,23,26)/b12-9+.
What are the key properties of methyl N-[4-[[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]methyl]phenyl]carbamate?
methyl N-[4-[[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]methyl]phenyl]carbamate has a molecular weight of 367.41 g/mol, XLogP of 2.31, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]methyl]phenyl]carbamate is sourced from PubChem (CID 55845795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).