butyl (Z)-3-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]phenyl]-2-isocyanoprop-2-enoate

C20H28N2O5 — CID 163453288

IUPACbutyl (Z)-3-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]phenyl]-2-isocyanoprop-2-enoate
SMILES[C-]#[N+]/C(=C\c1ccc(NCCOCCOCCO)cc1)C(=O)OCCCC
InChIInChI=1S/C20H28N2O5/c1-3-4-11-27-20(24)19(21-2)16-17-5-7-18(8-6-17)22-9-12-25-14-15-26-13-10-23/h5-8,16,22-23H,3-4,9-15H2,1H3/b19-16-
InChIKeyPURAPDWPIKUFGA-MNDPQUGUSA-N
MW376.45 g/mol
LogP2.73
Rot. Bonds14

About butyl (Z)-3-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]phenyl]-2-isocyanoprop-2-enoate

butyl (Z)-3-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]phenyl]-2-isocyanoprop-2-enoate (PubChem CID 163453288) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is butyl (Z)-3-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]phenyl]-2-isocyanoprop-2-enoate.

Molecular Properties

Compound Namebutyl (Z)-3-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]phenyl]-2-isocyanoprop-2-enoate
PubChem CID163453288
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Namebutyl (Z)-3-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]phenyl]-2-isocyanoprop-2-enoate
SMILES[C-]#[N+]/C(=C\c1ccc(NCCOCCOCCO)cc1)C(=O)OCCCC
InChIInChI=1S/C20H28N2O5/c1-3-4-11-27-20(24)19(21-2)16-17-5-7-18(8-6-17)22-9-12-25-14-15-26-13-10-23/h5-8,16,22-23H,3-4,9-15H2,1H3/b19-16-
InChIKeyPURAPDWPIKUFGA-MNDPQUGUSA-N
XLogP2.73
TPSA81.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl (Z)-3-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]phenyl]-2-isocyanoprop-2-enoate?
The IUPAC name of butyl (Z)-3-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]phenyl]-2-isocyanoprop-2-enoate (CID 163453288) is butyl (Z)-3-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]phenyl]-2-isocyanoprop-2-enoate.
What is the SMILES notation for butyl (Z)-3-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]phenyl]-2-isocyanoprop-2-enoate?
The canonical SMILES for butyl (Z)-3-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]phenyl]-2-isocyanoprop-2-enoate is [C-]#[N+]/C(=C\c1ccc(NCCOCCOCCO)cc1)C(=O)OCCCC.
What is the InChIKey of butyl (Z)-3-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]phenyl]-2-isocyanoprop-2-enoate?
The InChIKey is PURAPDWPIKUFGA-MNDPQUGUSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-3-4-11-27-20(24)19(21-2)16-17-5-7-18(8-6-17)22-9-12-25-14-15-26-13-10-23/h5-8,16,22-23H,3-4,9-15H2,1H3/b19-16-.
What are the key properties of butyl (Z)-3-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]phenyl]-2-isocyanoprop-2-enoate?
butyl (Z)-3-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]phenyl]-2-isocyanoprop-2-enoate has a molecular weight of 376.45 g/mol, XLogP of 2.73, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (Z)-3-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]phenyl]-2-isocyanoprop-2-enoate is sourced from PubChem (CID 163453288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).