1-[benzyl(ethoxycarbonyl)amino]pentan-2-yl 4-chlorobenzoate

C22H26ClNO4 — CID 122704661

IUPAC1-[benzyl(ethoxycarbonyl)amino]pentan-2-yl 4-chlorobenzoate
SMILESCCCC(CN(Cc1ccccc1)C(=O)OCC)OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H26ClNO4/c1-3-8-20(28-21(25)18-11-13-19(23)14-12-18)16-24(22(26)27-4-2)15-17-9-6-5-7-10-17/h5-7,9-14,20H,3-4,8,15-16H2,1-2H3
InChIKeyTYFVEIGCBQUXHO-UHFFFAOYSA-N
MW403.91 g/mol
LogP5.32
Rot. Bonds9

About 1-[benzyl(ethoxycarbonyl)amino]pentan-2-yl 4-chlorobenzoate

1-[benzyl(ethoxycarbonyl)amino]pentan-2-yl 4-chlorobenzoate (PubChem CID 122704661) has the molecular formula C22H26ClNO4 and a molecular weight of 403.91 g/mol. Its IUPAC name is 1-[benzyl(ethoxycarbonyl)amino]pentan-2-yl 4-chlorobenzoate.

Molecular Properties

Compound Name1-[benzyl(ethoxycarbonyl)amino]pentan-2-yl 4-chlorobenzoate
PubChem CID122704661
Molecular FormulaC22H26ClNO4
Molecular Weight403.91 g/mol
Exact Mass403.16
IUPAC Name1-[benzyl(ethoxycarbonyl)amino]pentan-2-yl 4-chlorobenzoate
SMILESCCCC(CN(Cc1ccccc1)C(=O)OCC)OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H26ClNO4/c1-3-8-20(28-21(25)18-11-13-19(23)14-12-18)16-24(22(26)27-4-2)15-17-9-6-5-7-10-17/h5-7,9-14,20H,3-4,8,15-16H2,1-2H3
InChIKeyTYFVEIGCBQUXHO-UHFFFAOYSA-N
XLogP5.32
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.91
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[benzyl(ethoxycarbonyl)amino]pentan-2-yl 4-chlorobenzoate?
The IUPAC name of 1-[benzyl(ethoxycarbonyl)amino]pentan-2-yl 4-chlorobenzoate (CID 122704661) is 1-[benzyl(ethoxycarbonyl)amino]pentan-2-yl 4-chlorobenzoate.
What is the SMILES notation for 1-[benzyl(ethoxycarbonyl)amino]pentan-2-yl 4-chlorobenzoate?
The canonical SMILES for 1-[benzyl(ethoxycarbonyl)amino]pentan-2-yl 4-chlorobenzoate is CCCC(CN(Cc1ccccc1)C(=O)OCC)OC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-[benzyl(ethoxycarbonyl)amino]pentan-2-yl 4-chlorobenzoate?
The InChIKey is TYFVEIGCBQUXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO4/c1-3-8-20(28-21(25)18-11-13-19(23)14-12-18)16-24(22(26)27-4-2)15-17-9-6-5-7-10-17/h5-7,9-14,20H,3-4,8,15-16H2,1-2H3.
What are the key properties of 1-[benzyl(ethoxycarbonyl)amino]pentan-2-yl 4-chlorobenzoate?
1-[benzyl(ethoxycarbonyl)amino]pentan-2-yl 4-chlorobenzoate has a molecular weight of 403.91 g/mol, XLogP of 5.32, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzyl(ethoxycarbonyl)amino]pentan-2-yl 4-chlorobenzoate is sourced from PubChem (CID 122704661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).