ethyl N-[1-[4-[N-(ethoxycarbonylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]carbamate

C16H22N4O4 — CID 6831558

IUPACethyl N-[1-[4-[N-(ethoxycarbonylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]carbamate
SMILESCCOC(=O)NN=C(C)c1ccc(C(C)=NNC(=O)OCC)cc1
InChIInChI=1S/C16H22N4O4/c1-5-23-15(21)19-17-11(3)13-7-9-14(10-8-13)12(4)18-20-16(22)24-6-2/h7-10H,5-6H2,1-4H3,(H,19,21)(H,20,22)
InChIKeyJYIPIFIUTNMNPW-UHFFFAOYSA-N
MW334.38 g/mol
LogP2.63
Rot. Bonds6

About ethyl N-[1-[4-[N-(ethoxycarbonylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]carbamate

ethyl N-[1-[4-[N-(ethoxycarbonylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]carbamate (PubChem CID 6831558) has the molecular formula C16H22N4O4 and a molecular weight of 334.38 g/mol. Its IUPAC name is ethyl N-[1-[4-[N-(ethoxycarbonylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[4-[N-(ethoxycarbonylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]carbamate
PubChem CID6831558
Molecular FormulaC16H22N4O4
Molecular Weight334.38 g/mol
Exact Mass334.16
IUPAC Nameethyl N-[1-[4-[N-(ethoxycarbonylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]carbamate
SMILESCCOC(=O)NN=C(C)c1ccc(C(C)=NNC(=O)OCC)cc1
InChIInChI=1S/C16H22N4O4/c1-5-23-15(21)19-17-11(3)13-7-9-14(10-8-13)12(4)18-20-16(22)24-6-2/h7-10H,5-6H2,1-4H3,(H,19,21)(H,20,22)
InChIKeyJYIPIFIUTNMNPW-UHFFFAOYSA-N
XLogP2.63
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[4-[N-(ethoxycarbonylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]carbamate?
The IUPAC name of ethyl N-[1-[4-[N-(ethoxycarbonylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]carbamate (CID 6831558) is ethyl N-[1-[4-[N-(ethoxycarbonylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]carbamate.
What is the SMILES notation for ethyl N-[1-[4-[N-(ethoxycarbonylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]carbamate?
The canonical SMILES for ethyl N-[1-[4-[N-(ethoxycarbonylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]carbamate is CCOC(=O)NN=C(C)c1ccc(C(C)=NNC(=O)OCC)cc1.
What is the InChIKey of ethyl N-[1-[4-[N-(ethoxycarbonylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]carbamate?
The InChIKey is JYIPIFIUTNMNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O4/c1-5-23-15(21)19-17-11(3)13-7-9-14(10-8-13)12(4)18-20-16(22)24-6-2/h7-10H,5-6H2,1-4H3,(H,19,21)(H,20,22).
What are the key properties of ethyl N-[1-[4-[N-(ethoxycarbonylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]carbamate?
ethyl N-[1-[4-[N-(ethoxycarbonylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]carbamate has a molecular weight of 334.38 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[4-[N-(ethoxycarbonylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]carbamate is sourced from PubChem (CID 6831558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).