N-ethyl-3,7-dimethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-1-benzofuran-2-carboxamide

C25H29N3O4 — CID 60567089

IUPACN-ethyl-3,7-dimethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-1-benzofuran-2-carboxamide
SMILESCCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1oc2c(C)cccc2c1C
InChIInChI=1S/C25H29N3O4/c1-4-27(25(30)24-18(3)21-7-5-6-17(2)23(21)32-24)16-22(29)26-19-8-10-20(11-9-19)28-12-14-31-15-13-28/h5-11H,4,12-16H2,1-3H3,(H,26,29)
InChIKeySFYLBUNEVHYMQX-UHFFFAOYSA-N
MW435.52 g/mol
LogP3.99
Rot. Bonds6

About N-ethyl-3,7-dimethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-1-benzofuran-2-carboxamide

N-ethyl-3,7-dimethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-1-benzofuran-2-carboxamide (PubChem CID 60567089) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is N-ethyl-3,7-dimethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-3,7-dimethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-1-benzofuran-2-carboxamide
PubChem CID60567089
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC NameN-ethyl-3,7-dimethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-1-benzofuran-2-carboxamide
SMILESCCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1oc2c(C)cccc2c1C
InChIInChI=1S/C25H29N3O4/c1-4-27(25(30)24-18(3)21-7-5-6-17(2)23(21)32-24)16-22(29)26-19-8-10-20(11-9-19)28-12-14-31-15-13-28/h5-11H,4,12-16H2,1-3H3,(H,26,29)
InChIKeySFYLBUNEVHYMQX-UHFFFAOYSA-N
XLogP3.99
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3,7-dimethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-ethyl-3,7-dimethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-1-benzofuran-2-carboxamide (CID 60567089) is N-ethyl-3,7-dimethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-ethyl-3,7-dimethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-ethyl-3,7-dimethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-1-benzofuran-2-carboxamide is CCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1oc2c(C)cccc2c1C.
What is the InChIKey of N-ethyl-3,7-dimethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-1-benzofuran-2-carboxamide?
The InChIKey is SFYLBUNEVHYMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-4-27(25(30)24-18(3)21-7-5-6-17(2)23(21)32-24)16-22(29)26-19-8-10-20(11-9-19)28-12-14-31-15-13-28/h5-11H,4,12-16H2,1-3H3,(H,26,29).
What are the key properties of N-ethyl-3,7-dimethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-1-benzofuran-2-carboxamide?
N-ethyl-3,7-dimethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-1-benzofuran-2-carboxamide has a molecular weight of 435.52 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3,7-dimethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 60567089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).