N-benzylformamide;methyl 2-[4-(2-methylpentoxy)phenyl]propanoate

C24H33NO4 — CID 169109476

IUPACN-benzylformamide;methyl 2-[4-(2-methylpentoxy)phenyl]propanoate
SMILESCCCC(C)COc1ccc(C(C)C(=O)OC)cc1.O=CNCc1ccccc1
InChIInChI=1S/C16H24O3.C8H9NO/c1-5-6-12(2)11-19-15-9-7-14(8-10-15)13(3)16(17)18-4;10-7-9-6-8-4-2-1-3-5-8/h7-10,12-13H,5-6,11H2,1-4H3;1-5,7H,6H2,(H,9,10)
InChIKeyDLEXOUMGYXXGCF-UHFFFAOYSA-N
MW399.53 g/mol
LogP4.71
Rot. Bonds10

About N-benzylformamide;methyl 2-[4-(2-methylpentoxy)phenyl]propanoate

N-benzylformamide;methyl 2-[4-(2-methylpentoxy)phenyl]propanoate (PubChem CID 169109476) has the molecular formula C24H33NO4 and a molecular weight of 399.53 g/mol. Its IUPAC name is N-benzylformamide;methyl 2-[4-(2-methylpentoxy)phenyl]propanoate.

Molecular Properties

Compound NameN-benzylformamide;methyl 2-[4-(2-methylpentoxy)phenyl]propanoate
PubChem CID169109476
Molecular FormulaC24H33NO4
Molecular Weight399.53 g/mol
Exact Mass399.24
IUPAC NameN-benzylformamide;methyl 2-[4-(2-methylpentoxy)phenyl]propanoate
SMILESCCCC(C)COc1ccc(C(C)C(=O)OC)cc1.O=CNCc1ccccc1
InChIInChI=1S/C16H24O3.C8H9NO/c1-5-6-12(2)11-19-15-9-7-14(8-10-15)13(3)16(17)18-4;10-7-9-6-8-4-2-1-3-5-8/h7-10,12-13H,5-6,11H2,1-4H3;1-5,7H,6H2,(H,9,10)
InChIKeyDLEXOUMGYXXGCF-UHFFFAOYSA-N
XLogP4.71
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzylformamide;methyl 2-[4-(2-methylpentoxy)phenyl]propanoate?
The IUPAC name of N-benzylformamide;methyl 2-[4-(2-methylpentoxy)phenyl]propanoate (CID 169109476) is N-benzylformamide;methyl 2-[4-(2-methylpentoxy)phenyl]propanoate.
What is the SMILES notation for N-benzylformamide;methyl 2-[4-(2-methylpentoxy)phenyl]propanoate?
The canonical SMILES for N-benzylformamide;methyl 2-[4-(2-methylpentoxy)phenyl]propanoate is CCCC(C)COc1ccc(C(C)C(=O)OC)cc1.O=CNCc1ccccc1.
What is the InChIKey of N-benzylformamide;methyl 2-[4-(2-methylpentoxy)phenyl]propanoate?
The InChIKey is DLEXOUMGYXXGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3.C8H9NO/c1-5-6-12(2)11-19-15-9-7-14(8-10-15)13(3)16(17)18-4;10-7-9-6-8-4-2-1-3-5-8/h7-10,12-13H,5-6,11H2,1-4H3;1-5,7H,6H2,(H,9,10).
What are the key properties of N-benzylformamide;methyl 2-[4-(2-methylpentoxy)phenyl]propanoate?
N-benzylformamide;methyl 2-[4-(2-methylpentoxy)phenyl]propanoate has a molecular weight of 399.53 g/mol, XLogP of 4.71, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylformamide;methyl 2-[4-(2-methylpentoxy)phenyl]propanoate is sourced from PubChem (CID 169109476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).