ethyl (E)-2-[(4-methylphenyl)carbamoyl]-3-(propoxycarbonylamino)prop-2-enoate

C17H22N2O5 — CID 10088244

IUPACethyl (E)-2-[(4-methylphenyl)carbamoyl]-3-(propoxycarbonylamino)prop-2-enoate
SMILESCCCOC(=O)N/C=C(\C(=O)Nc1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C17H22N2O5/c1-4-10-24-17(22)18-11-14(16(21)23-5-2)15(20)19-13-8-6-12(3)7-9-13/h6-9,11H,4-5,10H2,1-3H3,(H,18,22)(H,19,20)/b14-11+
InChIKeyGNUBMMHHWJZQPH-SDNWHVSQSA-N
MW334.37 g/mol
LogP2.52
Rot. Bonds7

About ethyl (E)-2-[(4-methylphenyl)carbamoyl]-3-(propoxycarbonylamino)prop-2-enoate

ethyl (E)-2-[(4-methylphenyl)carbamoyl]-3-(propoxycarbonylamino)prop-2-enoate (PubChem CID 10088244) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is ethyl (E)-2-[(4-methylphenyl)carbamoyl]-3-(propoxycarbonylamino)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-[(4-methylphenyl)carbamoyl]-3-(propoxycarbonylamino)prop-2-enoate
PubChem CID10088244
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Nameethyl (E)-2-[(4-methylphenyl)carbamoyl]-3-(propoxycarbonylamino)prop-2-enoate
SMILESCCCOC(=O)N/C=C(\C(=O)Nc1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C17H22N2O5/c1-4-10-24-17(22)18-11-14(16(21)23-5-2)15(20)19-13-8-6-12(3)7-9-13/h6-9,11H,4-5,10H2,1-3H3,(H,18,22)(H,19,20)/b14-11+
InChIKeyGNUBMMHHWJZQPH-SDNWHVSQSA-N
XLogP2.52
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-(ethoxymethylidene)-N,N'-bis(4-methylphenyl)propanediamide
CID 7120921
[4-(propoxycarbonylamino)phenyl]carbamic acid
CID 70130219
ethane;ethyl N-(4-methylphenyl)carbamate
CID 143199598
2-ethoxyethyl N-(4-methylphenyl)carbamate
CID 4614670
diethyl 2-[[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]anilino]methylidene]propanedioate
CID 2839461
ethyl (E)-3-(dimethylamino)-2-[(4-fluorophenyl)carbamoyl]prop-2-enoate
CID 156757186
butane;methyl N-(4-methylphenyl)carbamate
CID 155739087
diethyl 2-[(4-methylphenyl)carbamoyl]propanedioate
CID 135030041
N'-(4-ethoxyphenyl)-N-(4-methylphenyl)oxamide
CID 44995934
ethyl 6-[[(Z)-2-ethoxycarbonyl-3-[(2-ethoxycarbonylimidazo[1,2-a]pyridin-6-yl)amino]-3-oxoprop-1-enyl]amino]imidazo[1,2-a]pyridine-2-carboxylate
CID 10929529
ethyl 2-(4-ethoxyanilino)-2-oxoacetate
CID 2204010
ethyl 2-oxo-2-(4-pyridin-4-ylanilino)acetate
CID 110461558

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-[(4-methylphenyl)carbamoyl]-3-(propoxycarbonylamino)prop-2-enoate?
The IUPAC name of ethyl (E)-2-[(4-methylphenyl)carbamoyl]-3-(propoxycarbonylamino)prop-2-enoate (CID 10088244) is ethyl (E)-2-[(4-methylphenyl)carbamoyl]-3-(propoxycarbonylamino)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-[(4-methylphenyl)carbamoyl]-3-(propoxycarbonylamino)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-[(4-methylphenyl)carbamoyl]-3-(propoxycarbonylamino)prop-2-enoate is CCCOC(=O)N/C=C(\C(=O)Nc1ccc(C)cc1)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-[(4-methylphenyl)carbamoyl]-3-(propoxycarbonylamino)prop-2-enoate?
The InChIKey is GNUBMMHHWJZQPH-SDNWHVSQSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-4-10-24-17(22)18-11-14(16(21)23-5-2)15(20)19-13-8-6-12(3)7-9-13/h6-9,11H,4-5,10H2,1-3H3,(H,18,22)(H,19,20)/b14-11+.
What are the key properties of ethyl (E)-2-[(4-methylphenyl)carbamoyl]-3-(propoxycarbonylamino)prop-2-enoate?
ethyl (E)-2-[(4-methylphenyl)carbamoyl]-3-(propoxycarbonylamino)prop-2-enoate has a molecular weight of 334.37 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-[(4-methylphenyl)carbamoyl]-3-(propoxycarbonylamino)prop-2-enoate is sourced from PubChem (CID 10088244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).