ethyl N-[2-(ethoxycarbonylcarbamoyl)-3-(2-methoxyanilino)prop-2-enoyl]carbamate

C17H21N3O7 — CID 3493617

IUPACethyl N-[2-(ethoxycarbonylcarbamoyl)-3-(2-methoxyanilino)prop-2-enoyl]carbamate
SMILESCCOC(=O)NC(=O)C(=CNc1ccccc1OC)C(=O)NC(=O)OCC
InChIInChI=1S/C17H21N3O7/c1-4-26-16(23)19-14(21)11(15(22)20-17(24)27-5-2)10-18-12-8-6-7-9-13(12)25-3/h6-10,18H,4-5H2,1-3H3,(H,19,21,23)(H,20,22,24)
InChIKeyRFNKBUMEGBPNFD-UHFFFAOYSA-N
MW379.37 g/mol
LogP1.54
Rot. Bonds7

About ethyl N-[2-(ethoxycarbonylcarbamoyl)-3-(2-methoxyanilino)prop-2-enoyl]carbamate

ethyl N-[2-(ethoxycarbonylcarbamoyl)-3-(2-methoxyanilino)prop-2-enoyl]carbamate (PubChem CID 3493617) has the molecular formula C17H21N3O7 and a molecular weight of 379.37 g/mol. Its IUPAC name is ethyl N-[2-(ethoxycarbonylcarbamoyl)-3-(2-methoxyanilino)prop-2-enoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-(ethoxycarbonylcarbamoyl)-3-(2-methoxyanilino)prop-2-enoyl]carbamate
PubChem CID3493617
Molecular FormulaC17H21N3O7
Molecular Weight379.37 g/mol
Exact Mass379.14
IUPAC Nameethyl N-[2-(ethoxycarbonylcarbamoyl)-3-(2-methoxyanilino)prop-2-enoyl]carbamate
SMILESCCOC(=O)NC(=O)C(=CNc1ccccc1OC)C(=O)NC(=O)OCC
InChIInChI=1S/C17H21N3O7/c1-4-26-16(23)19-14(21)11(15(22)20-17(24)27-5-2)10-18-12-8-6-7-9-13(12)25-3/h6-10,18H,4-5H2,1-3H3,(H,19,21,23)(H,20,22,24)
InChIKeyRFNKBUMEGBPNFD-UHFFFAOYSA-N
XLogP1.54
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

ethyl N-[3-[(5-aminonaphthalen-1-yl)amino]-2-(ethoxycarbonylcarbamoyl)prop-2-enoyl]carbamate
CID 5176579
ethyl N-[2-(ethoxycarbonylcarbamoyl)-3-(9H-fluoren-3-ylamino)prop-2-enoyl]carbamate
CID 45034303
ethyl N-[2-(ethoxycarbonylcarbamoyl)-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamate
CID 45034304
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ethyl N-[3-(ethoxycarbonylamino)-4-(2-methoxyanilino)phenyl]carbamate
CID 110178963
ethyl 2-ethyl-2-(2-methoxyanilino)butanoate
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ethyl 3-methoxy-2-(2-methoxyanilino)-2-methylpropanoate
CID 62536843
ethyl N-[3-[(2-methoxyphenyl)carbamoyl]phenyl]carbamate
CID 17415342
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CID 13004503
ethyl 2-(2-methoxyanilino)-3,3-dimethylbutanoate
CID 61326624

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-(ethoxycarbonylcarbamoyl)-3-(2-methoxyanilino)prop-2-enoyl]carbamate?
The IUPAC name of ethyl N-[2-(ethoxycarbonylcarbamoyl)-3-(2-methoxyanilino)prop-2-enoyl]carbamate (CID 3493617) is ethyl N-[2-(ethoxycarbonylcarbamoyl)-3-(2-methoxyanilino)prop-2-enoyl]carbamate.
What is the SMILES notation for ethyl N-[2-(ethoxycarbonylcarbamoyl)-3-(2-methoxyanilino)prop-2-enoyl]carbamate?
The canonical SMILES for ethyl N-[2-(ethoxycarbonylcarbamoyl)-3-(2-methoxyanilino)prop-2-enoyl]carbamate is CCOC(=O)NC(=O)C(=CNc1ccccc1OC)C(=O)NC(=O)OCC.
What is the InChIKey of ethyl N-[2-(ethoxycarbonylcarbamoyl)-3-(2-methoxyanilino)prop-2-enoyl]carbamate?
The InChIKey is RFNKBUMEGBPNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O7/c1-4-26-16(23)19-14(21)11(15(22)20-17(24)27-5-2)10-18-12-8-6-7-9-13(12)25-3/h6-10,18H,4-5H2,1-3H3,(H,19,21,23)(H,20,22,24).
What are the key properties of ethyl N-[2-(ethoxycarbonylcarbamoyl)-3-(2-methoxyanilino)prop-2-enoyl]carbamate?
ethyl N-[2-(ethoxycarbonylcarbamoyl)-3-(2-methoxyanilino)prop-2-enoyl]carbamate has a molecular weight of 379.37 g/mol, XLogP of 1.54, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-(ethoxycarbonylcarbamoyl)-3-(2-methoxyanilino)prop-2-enoyl]carbamate is sourced from PubChem (CID 3493617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).