1-ethoxycarbonyloxyethyl 4-(N-benzyl-2-formyl-5-methylanilino)butanoate

C24H29NO6 — CID 134509427

IUPAC1-ethoxycarbonyloxyethyl 4-(N-benzyl-2-formyl-5-methylanilino)butanoate
SMILESCCOC(=O)OC(C)OC(=O)CCCN(Cc1ccccc1)c1cc(C)ccc1C=O
InChIInChI=1S/C24H29NO6/c1-4-29-24(28)31-19(3)30-23(27)11-8-14-25(16-20-9-6-5-7-10-20)22-15-18(2)12-13-21(22)17-26/h5-7,9-10,12-13,15,17,19H,4,8,11,14,16H2,1-3H3
InChIKeyHBHHOOJCOKJGHU-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.66
Rot. Bonds11

About 1-ethoxycarbonyloxyethyl 4-(N-benzyl-2-formyl-5-methylanilino)butanoate

1-ethoxycarbonyloxyethyl 4-(N-benzyl-2-formyl-5-methylanilino)butanoate (PubChem CID 134509427) has the molecular formula C24H29NO6 and a molecular weight of 427.50 g/mol. Its IUPAC name is 1-ethoxycarbonyloxyethyl 4-(N-benzyl-2-formyl-5-methylanilino)butanoate.

Molecular Properties

Compound Name1-ethoxycarbonyloxyethyl 4-(N-benzyl-2-formyl-5-methylanilino)butanoate
PubChem CID134509427
Molecular FormulaC24H29NO6
Molecular Weight427.50 g/mol
Exact Mass427.20
IUPAC Name1-ethoxycarbonyloxyethyl 4-(N-benzyl-2-formyl-5-methylanilino)butanoate
SMILESCCOC(=O)OC(C)OC(=O)CCCN(Cc1ccccc1)c1cc(C)ccc1C=O
InChIInChI=1S/C24H29NO6/c1-4-29-24(28)31-19(3)30-23(27)11-8-14-25(16-20-9-6-5-7-10-20)22-15-18(2)12-13-21(22)17-26/h5-7,9-10,12-13,15,17,19H,4,8,11,14,16H2,1-3H3
InChIKeyHBHHOOJCOKJGHU-UHFFFAOYSA-N
XLogP4.66
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxycarbonyloxyethyl 4-(N-benzyl-2-formyl-5-methylanilino)butanoate?
The IUPAC name of 1-ethoxycarbonyloxyethyl 4-(N-benzyl-2-formyl-5-methylanilino)butanoate (CID 134509427) is 1-ethoxycarbonyloxyethyl 4-(N-benzyl-2-formyl-5-methylanilino)butanoate.
What is the SMILES notation for 1-ethoxycarbonyloxyethyl 4-(N-benzyl-2-formyl-5-methylanilino)butanoate?
The canonical SMILES for 1-ethoxycarbonyloxyethyl 4-(N-benzyl-2-formyl-5-methylanilino)butanoate is CCOC(=O)OC(C)OC(=O)CCCN(Cc1ccccc1)c1cc(C)ccc1C=O.
What is the InChIKey of 1-ethoxycarbonyloxyethyl 4-(N-benzyl-2-formyl-5-methylanilino)butanoate?
The InChIKey is HBHHOOJCOKJGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO6/c1-4-29-24(28)31-19(3)30-23(27)11-8-14-25(16-20-9-6-5-7-10-20)22-15-18(2)12-13-21(22)17-26/h5-7,9-10,12-13,15,17,19H,4,8,11,14,16H2,1-3H3.
What are the key properties of 1-ethoxycarbonyloxyethyl 4-(N-benzyl-2-formyl-5-methylanilino)butanoate?
1-ethoxycarbonyloxyethyl 4-(N-benzyl-2-formyl-5-methylanilino)butanoate has a molecular weight of 427.50 g/mol, XLogP of 4.66, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxycarbonyloxyethyl 4-(N-benzyl-2-formyl-5-methylanilino)butanoate is sourced from PubChem (CID 134509427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).