diethyl 2-[[(9-ethylcarbazol-3-yl)amino]methylidene]propanedioate

C22H24N2O4 — CID 2043436

IUPACdiethyl 2-[[(9-ethylcarbazol-3-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc2c(c1)c1ccccc1n2CC)C(=O)OCC
InChIInChI=1S/C22H24N2O4/c1-4-24-19-10-8-7-9-16(19)17-13-15(11-12-20(17)24)23-14-18(21(25)27-5-2)22(26)28-6-3/h7-14,23H,4-6H2,1-3H3
InChIKeyIAWJBTBWONMDBC-UHFFFAOYSA-N
MW380.44 g/mol
LogP4.24
Rot. Bonds7

About diethyl 2-[[(9-ethylcarbazol-3-yl)amino]methylidene]propanedioate

diethyl 2-[[(9-ethylcarbazol-3-yl)amino]methylidene]propanedioate (PubChem CID 2043436) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is diethyl 2-[[(9-ethylcarbazol-3-yl)amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(9-ethylcarbazol-3-yl)amino]methylidene]propanedioate
PubChem CID2043436
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Namediethyl 2-[[(9-ethylcarbazol-3-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc2c(c1)c1ccccc1n2CC)C(=O)OCC
InChIInChI=1S/C22H24N2O4/c1-4-24-19-10-8-7-9-16(19)17-13-15(11-12-20(17)24)23-14-18(21(25)27-5-2)22(26)28-6-3/h7-14,23H,4-6H2,1-3H3
InChIKeyIAWJBTBWONMDBC-UHFFFAOYSA-N
XLogP4.24
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(9-ethylcarbazol-3-yl)amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[(9-ethylcarbazol-3-yl)amino]methylidene]propanedioate (CID 2043436) is diethyl 2-[[(9-ethylcarbazol-3-yl)amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[(9-ethylcarbazol-3-yl)amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[(9-ethylcarbazol-3-yl)amino]methylidene]propanedioate is CCOC(=O)C(=CNc1ccc2c(c1)c1ccccc1n2CC)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(9-ethylcarbazol-3-yl)amino]methylidene]propanedioate?
The InChIKey is IAWJBTBWONMDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-4-24-19-10-8-7-9-16(19)17-13-15(11-12-20(17)24)23-14-18(21(25)27-5-2)22(26)28-6-3/h7-14,23H,4-6H2,1-3H3.
What are the key properties of diethyl 2-[[(9-ethylcarbazol-3-yl)amino]methylidene]propanedioate?
diethyl 2-[[(9-ethylcarbazol-3-yl)amino]methylidene]propanedioate has a molecular weight of 380.44 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(9-ethylcarbazol-3-yl)amino]methylidene]propanedioate is sourced from PubChem (CID 2043436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).