ethyl N-[3-(ethoxycarbonylamino)-2-[(4-methylphenyl)iminomethyl]-3-oxopropanoyl]carbamate

C17H21N3O6 — CID 91898088

IUPACethyl N-[3-(ethoxycarbonylamino)-2-[(4-methylphenyl)iminomethyl]-3-oxopropanoyl]carbamate
SMILESCCOC(=O)NC(=O)C(/C=N/c1ccc(C)cc1)C(=O)NC(=O)OCC
InChIInChI=1S/C17H21N3O6/c1-4-25-16(23)19-14(21)13(15(22)20-17(24)26-5-2)10-18-12-8-6-11(3)7-9-12/h6-10,13H,4-5H2,1-3H3,(H,19,21,23)(H,20,22,24)/b18-10+
InChIKeyPZPDXMBTOJGXJH-VCHYOVAHSA-N
MW363.37 g/mol
LogP1.86
Rot. Bonds6

About ethyl N-[3-(ethoxycarbonylamino)-2-[(4-methylphenyl)iminomethyl]-3-oxopropanoyl]carbamate

ethyl N-[3-(ethoxycarbonylamino)-2-[(4-methylphenyl)iminomethyl]-3-oxopropanoyl]carbamate (PubChem CID 91898088) has the molecular formula C17H21N3O6 and a molecular weight of 363.37 g/mol. Its IUPAC name is ethyl N-[3-(ethoxycarbonylamino)-2-[(4-methylphenyl)iminomethyl]-3-oxopropanoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-(ethoxycarbonylamino)-2-[(4-methylphenyl)iminomethyl]-3-oxopropanoyl]carbamate
PubChem CID91898088
Molecular FormulaC17H21N3O6
Molecular Weight363.37 g/mol
Exact Mass363.14
IUPAC Nameethyl N-[3-(ethoxycarbonylamino)-2-[(4-methylphenyl)iminomethyl]-3-oxopropanoyl]carbamate
SMILESCCOC(=O)NC(=O)C(/C=N/c1ccc(C)cc1)C(=O)NC(=O)OCC
InChIInChI=1S/C17H21N3O6/c1-4-25-16(23)19-14(21)13(15(22)20-17(24)26-5-2)10-18-12-8-6-11(3)7-9-12/h6-10,13H,4-5H2,1-3H3,(H,19,21,23)(H,20,22,24)/b18-10+
InChIKeyPZPDXMBTOJGXJH-VCHYOVAHSA-N
XLogP1.86
TPSA123.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-(ethoxycarbonylamino)-2-[(4-methylphenyl)iminomethyl]-3-oxopropanoyl]carbamate?
The IUPAC name of ethyl N-[3-(ethoxycarbonylamino)-2-[(4-methylphenyl)iminomethyl]-3-oxopropanoyl]carbamate (CID 91898088) is ethyl N-[3-(ethoxycarbonylamino)-2-[(4-methylphenyl)iminomethyl]-3-oxopropanoyl]carbamate.
What is the SMILES notation for ethyl N-[3-(ethoxycarbonylamino)-2-[(4-methylphenyl)iminomethyl]-3-oxopropanoyl]carbamate?
The canonical SMILES for ethyl N-[3-(ethoxycarbonylamino)-2-[(4-methylphenyl)iminomethyl]-3-oxopropanoyl]carbamate is CCOC(=O)NC(=O)C(/C=N/c1ccc(C)cc1)C(=O)NC(=O)OCC.
What is the InChIKey of ethyl N-[3-(ethoxycarbonylamino)-2-[(4-methylphenyl)iminomethyl]-3-oxopropanoyl]carbamate?
The InChIKey is PZPDXMBTOJGXJH-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H21N3O6/c1-4-25-16(23)19-14(21)13(15(22)20-17(24)26-5-2)10-18-12-8-6-11(3)7-9-12/h6-10,13H,4-5H2,1-3H3,(H,19,21,23)(H,20,22,24)/b18-10+.
What are the key properties of ethyl N-[3-(ethoxycarbonylamino)-2-[(4-methylphenyl)iminomethyl]-3-oxopropanoyl]carbamate?
ethyl N-[3-(ethoxycarbonylamino)-2-[(4-methylphenyl)iminomethyl]-3-oxopropanoyl]carbamate has a molecular weight of 363.37 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-(ethoxycarbonylamino)-2-[(4-methylphenyl)iminomethyl]-3-oxopropanoyl]carbamate is sourced from PubChem (CID 91898088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).