[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(4-chlorobenzoyl)amino]butanoate

C22H25ClN2O4 — CID 24817983

IUPAC[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(4-chlorobenzoyl)amino]butanoate
SMILESCC(OC(=O)CCCNC(=O)c1ccc(Cl)cc1)C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C22H25ClN2O4/c1-16(22(28)25(2)15-17-7-4-3-5-8-17)29-20(26)9-6-14-24-21(27)18-10-12-19(23)13-11-18/h3-5,7-8,10-13,16H,6,9,14-15H2,1-2H3,(H,24,27)
InChIKeyLQNJVYNPMMUPSF-UHFFFAOYSA-N
MW416.91 g/mol
LogP3.44
Rot. Bonds9

About [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(4-chlorobenzoyl)amino]butanoate

[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(4-chlorobenzoyl)amino]butanoate (PubChem CID 24817983) has the molecular formula C22H25ClN2O4 and a molecular weight of 416.91 g/mol. Its IUPAC name is [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(4-chlorobenzoyl)amino]butanoate.

Molecular Properties

Compound Name[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(4-chlorobenzoyl)amino]butanoate
PubChem CID24817983
Molecular FormulaC22H25ClN2O4
Molecular Weight416.91 g/mol
Exact Mass416.15
IUPAC Name[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(4-chlorobenzoyl)amino]butanoate
SMILESCC(OC(=O)CCCNC(=O)c1ccc(Cl)cc1)C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C22H25ClN2O4/c1-16(22(28)25(2)15-17-7-4-3-5-8-17)29-20(26)9-6-14-24-21(27)18-10-12-19(23)13-11-18/h3-5,7-8,10-13,16H,6,9,14-15H2,1-2H3,(H,24,27)
InChIKeyLQNJVYNPMMUPSF-UHFFFAOYSA-N
XLogP3.44
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(4-chlorobenzoyl)amino]butanoate?
The IUPAC name of [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(4-chlorobenzoyl)amino]butanoate (CID 24817983) is [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(4-chlorobenzoyl)amino]butanoate.
What is the SMILES notation for [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(4-chlorobenzoyl)amino]butanoate?
The canonical SMILES for [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(4-chlorobenzoyl)amino]butanoate is CC(OC(=O)CCCNC(=O)c1ccc(Cl)cc1)C(=O)N(C)Cc1ccccc1.
What is the InChIKey of [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(4-chlorobenzoyl)amino]butanoate?
The InChIKey is LQNJVYNPMMUPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O4/c1-16(22(28)25(2)15-17-7-4-3-5-8-17)29-20(26)9-6-14-24-21(27)18-10-12-19(23)13-11-18/h3-5,7-8,10-13,16H,6,9,14-15H2,1-2H3,(H,24,27).
What are the key properties of [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(4-chlorobenzoyl)amino]butanoate?
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(4-chlorobenzoyl)amino]butanoate has a molecular weight of 416.91 g/mol, XLogP of 3.44, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(4-chlorobenzoyl)amino]butanoate is sourced from PubChem (CID 24817983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).