N-[(E)-[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide

C23H26N2O5 — CID 126194531

IUPACN-[(E)-[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
SMILESCCOc1ccc2oc(C(=O)N/N=C/c3ccc(O[C@@H](C)CC)c(OC)c3)cc2c1
InChIInChI=1S/C23H26N2O5/c1-5-15(3)29-20-9-7-16(11-21(20)27-4)14-24-25-23(26)22-13-17-12-18(28-6-2)8-10-19(17)30-22/h7-15H,5-6H2,1-4H3,(H,25,26)/b24-14+/t15-/m0/s1
InChIKeyYHCYTHHPFGLGRK-BGHCKBSUSA-N
MW410.47 g/mol
LogP4.78
Rot. Bonds9

About N-[(E)-[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide

N-[(E)-[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide (PubChem CID 126194531) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is N-[(E)-[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
PubChem CID126194531
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC NameN-[(E)-[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
SMILESCCOc1ccc2oc(C(=O)N/N=C/c3ccc(O[C@@H](C)CC)c(OC)c3)cc2c1
InChIInChI=1S/C23H26N2O5/c1-5-15(3)29-20-9-7-16(11-21(20)27-4)14-24-25-23(26)22-13-17-12-18(28-6-2)8-10-19(17)30-22/h7-15H,5-6H2,1-4H3,(H,25,26)/b24-14+/t15-/m0/s1
InChIKeyYHCYTHHPFGLGRK-BGHCKBSUSA-N
XLogP4.78
TPSA82.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126192822
5-ethoxy-N-[(E)-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126192931
N-[(E)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126193862
5-ethoxy-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 137131326
5-ethoxy-N-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126193609
5-ethoxy-N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126193686
N-[(E)-(3,5-dibromo-4-methoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126193167
5-ethoxy-N-[(E)-(4-phenylphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126193263
5-ethoxy-N-[(E)-(4-prop-2-enoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126192788
N-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126191027
N-[(E)-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126197322
N-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126191324

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(E)-[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide (CID 126194531) is N-[(E)-[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(E)-[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(E)-[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide is CCOc1ccc2oc(C(=O)N/N=C/c3ccc(O[C@@H](C)CC)c(OC)c3)cc2c1.
What is the InChIKey of N-[(E)-[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide?
The InChIKey is YHCYTHHPFGLGRK-BGHCKBSUSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-5-15(3)29-20-9-7-16(11-21(20)27-4)14-24-25-23(26)22-13-17-12-18(28-6-2)8-10-19(17)30-22/h7-15H,5-6H2,1-4H3,(H,25,26)/b24-14+/t15-/m0/s1.
What are the key properties of N-[(E)-[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide?
N-[(E)-[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide has a molecular weight of 410.47 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126194531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).