2-[2-[[(4-methoxyphenyl)diazenyl]-methylamino]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate

C17H24N4O5 — CID 102415986

IUPAC2-[2-[[(4-methoxyphenyl)diazenyl]-methylamino]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)OCCN(C)/N=N/c1ccc(OC)cc1
InChIInChI=1S/C17H24N4O5/c1-13(2)16(22)25-11-9-18-17(23)26-12-10-21(3)20-19-14-5-7-15(24-4)8-6-14/h5-8H,1,9-12H2,2-4H3,(H,18,23)/b20-19+
InChIKeyCYMGHFFVTCSKQB-FMQUCBEESA-N
MW364.40 g/mol
LogP2.47
Rot. Bonds10

About 2-[2-[[(4-methoxyphenyl)diazenyl]-methylamino]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate

2-[2-[[(4-methoxyphenyl)diazenyl]-methylamino]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate (PubChem CID 102415986) has the molecular formula C17H24N4O5 and a molecular weight of 364.40 g/mol. Its IUPAC name is 2-[2-[[(4-methoxyphenyl)diazenyl]-methylamino]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[2-[[(4-methoxyphenyl)diazenyl]-methylamino]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
PubChem CID102415986
Molecular FormulaC17H24N4O5
Molecular Weight364.40 g/mol
Exact Mass364.17
IUPAC Name2-[2-[[(4-methoxyphenyl)diazenyl]-methylamino]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)OCCN(C)/N=N/c1ccc(OC)cc1
InChIInChI=1S/C17H24N4O5/c1-13(2)16(22)25-11-9-18-17(23)26-12-10-21(3)20-19-14-5-7-15(24-4)8-6-14/h5-8H,1,9-12H2,2-4H3,(H,18,23)/b20-19+
InChIKeyCYMGHFFVTCSKQB-FMQUCBEESA-N
XLogP2.47
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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 2-[2-[[(4-methoxyphenyl)diazenyl]-methylamino]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[2-[[(4-methoxyphenyl)diazenyl]-methylamino]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate (CID 102415986) is 2-[2-[[(4-methoxyphenyl)diazenyl]-methylamino]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[2-[[(4-methoxyphenyl)diazenyl]-methylamino]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[2-[[(4-methoxyphenyl)diazenyl]-methylamino]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)OCCN(C)/N=N/c1ccc(OC)cc1.
What is the InChIKey of 2-[2-[[(4-methoxyphenyl)diazenyl]-methylamino]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate?
The InChIKey is CYMGHFFVTCSKQB-FMQUCBEESA-N. The full InChI is InChI=1S/C17H24N4O5/c1-13(2)16(22)25-11-9-18-17(23)26-12-10-21(3)20-19-14-5-7-15(24-4)8-6-14/h5-8H,1,9-12H2,2-4H3,(H,18,23)/b20-19+.
What are the key properties of 2-[2-[[(4-methoxyphenyl)diazenyl]-methylamino]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate?
2-[2-[[(4-methoxyphenyl)diazenyl]-methylamino]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 364.40 g/mol, XLogP of 2.47, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(4-methoxyphenyl)diazenyl]-methylamino]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 102415986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).