2-[N-(2-formamidoethyl)anilino]ethyl phenyl carbonate

C18H20N2O4 — CID 21420240

IUPAC2-[N-(2-formamidoethyl)anilino]ethyl phenyl carbonate
SMILESO=CNCCN(CCOC(=O)Oc1ccccc1)c1ccccc1
InChIInChI=1S/C18H20N2O4/c21-15-19-11-12-20(16-7-3-1-4-8-16)13-14-23-18(22)24-17-9-5-2-6-10-17/h1-10,15H,11-14H2,(H,19,21)
InChIKeyJCHBBDCJBWYUQA-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.45
Rot. Bonds9

About 2-[N-(2-formamidoethyl)anilino]ethyl phenyl carbonate

2-[N-(2-formamidoethyl)anilino]ethyl phenyl carbonate (PubChem CID 21420240) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is 2-[N-(2-formamidoethyl)anilino]ethyl phenyl carbonate.

Molecular Properties

Compound Name2-[N-(2-formamidoethyl)anilino]ethyl phenyl carbonate
PubChem CID21420240
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name2-[N-(2-formamidoethyl)anilino]ethyl phenyl carbonate
SMILESO=CNCCN(CCOC(=O)Oc1ccccc1)c1ccccc1
InChIInChI=1S/C18H20N2O4/c21-15-19-11-12-20(16-7-3-1-4-8-16)13-14-23-18(22)24-17-9-5-2-6-10-17/h1-10,15H,11-14H2,(H,19,21)
InChIKeyJCHBBDCJBWYUQA-UHFFFAOYSA-N
XLogP2.45
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-formamidoethyl)anilino]ethyl phenyl carbonate?
The IUPAC name of 2-[N-(2-formamidoethyl)anilino]ethyl phenyl carbonate (CID 21420240) is 2-[N-(2-formamidoethyl)anilino]ethyl phenyl carbonate.
What is the SMILES notation for 2-[N-(2-formamidoethyl)anilino]ethyl phenyl carbonate?
The canonical SMILES for 2-[N-(2-formamidoethyl)anilino]ethyl phenyl carbonate is O=CNCCN(CCOC(=O)Oc1ccccc1)c1ccccc1.
What is the InChIKey of 2-[N-(2-formamidoethyl)anilino]ethyl phenyl carbonate?
The InChIKey is JCHBBDCJBWYUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c21-15-19-11-12-20(16-7-3-1-4-8-16)13-14-23-18(22)24-17-9-5-2-6-10-17/h1-10,15H,11-14H2,(H,19,21).
What are the key properties of 2-[N-(2-formamidoethyl)anilino]ethyl phenyl carbonate?
2-[N-(2-formamidoethyl)anilino]ethyl phenyl carbonate has a molecular weight of 328.37 g/mol, XLogP of 2.45, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-formamidoethyl)anilino]ethyl phenyl carbonate is sourced from PubChem (CID 21420240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).