methyl 4-[acetyl-[3-[benzyl(propan-2-yl)amino]-3-oxopropyl]amino]benzoate

C23H28N2O4 — CID 113131513

IUPACmethyl 4-[acetyl-[3-[benzyl(propan-2-yl)amino]-3-oxopropyl]amino]benzoate
SMILESCOC(=O)c1ccc(N(CCC(=O)N(Cc2ccccc2)C(C)C)C(C)=O)cc1
InChIInChI=1S/C23H28N2O4/c1-17(2)25(16-19-8-6-5-7-9-19)22(27)14-15-24(18(3)26)21-12-10-20(11-13-21)23(28)29-4/h5-13,17H,14-16H2,1-4H3
InChIKeyGPYKKRNIANWXGB-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.65
Rot. Bonds8

About methyl 4-[acetyl-[3-[benzyl(propan-2-yl)amino]-3-oxopropyl]amino]benzoate

methyl 4-[acetyl-[3-[benzyl(propan-2-yl)amino]-3-oxopropyl]amino]benzoate (PubChem CID 113131513) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is methyl 4-[acetyl-[3-[benzyl(propan-2-yl)amino]-3-oxopropyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[acetyl-[3-[benzyl(propan-2-yl)amino]-3-oxopropyl]amino]benzoate
PubChem CID113131513
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Namemethyl 4-[acetyl-[3-[benzyl(propan-2-yl)amino]-3-oxopropyl]amino]benzoate
SMILESCOC(=O)c1ccc(N(CCC(=O)N(Cc2ccccc2)C(C)C)C(C)=O)cc1
InChIInChI=1S/C23H28N2O4/c1-17(2)25(16-19-8-6-5-7-9-19)22(27)14-15-24(18(3)26)21-12-10-20(11-13-21)23(28)29-4/h5-13,17H,14-16H2,1-4H3
InChIKeyGPYKKRNIANWXGB-UHFFFAOYSA-N
XLogP3.65
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[acetyl-[3-[benzyl(propan-2-yl)amino]-3-oxopropyl]amino]benzoate with MolForge

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Related Compounds

3-(N-acetyl-2-fluoroanilino)-N-benzyl-N-propan-2-ylpropanamide
CID 113126703
methyl 2-[acetyl-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]amino]benzoate
CID 113176097
methyl 3-[[3-[benzyl(propan-2-yl)amino]-3-oxopropyl]amino]-4-chlorobenzoate
CID 109031738
2-(N-acetyl-4-propan-2-ylanilino)-N-benzyl-N-propan-2-ylacetamide
CID 113169817
3-[acetyl(propyl)amino]-N-benzyl-N-propan-2-ylpropanamide
CID 113114991
methyl 4-[benzyl(phenyl)carbamoyl]benzoate
CID 24819418
N-benzyl-4-methyl-N-propan-2-ylpentanamide
CID 86978961
3-[acetyl(butyl)amino]-N-benzyl-N-propan-2-ylpropanamide
CID 113115788
3-[acetyl-[2-(4-methoxyphenyl)ethyl]amino]-N-benzyl-N-propan-2-ylpropanamide
CID 113121500
N-benzyl-N-propan-2-ylacetamide
CID 23534449
N-benzyl-3-[methylsulfonyl(propyl)amino]-N-propan-2-ylpropanamide
CID 113135924
methyl 4-[acetyl-[3-(2-fluoroanilino)-3-oxopropyl]amino]benzoate
CID 113131545

Frequently Asked Questions

What is the IUPAC name of methyl 4-[acetyl-[3-[benzyl(propan-2-yl)amino]-3-oxopropyl]amino]benzoate?
The IUPAC name of methyl 4-[acetyl-[3-[benzyl(propan-2-yl)amino]-3-oxopropyl]amino]benzoate (CID 113131513) is methyl 4-[acetyl-[3-[benzyl(propan-2-yl)amino]-3-oxopropyl]amino]benzoate.
What is the SMILES notation for methyl 4-[acetyl-[3-[benzyl(propan-2-yl)amino]-3-oxopropyl]amino]benzoate?
The canonical SMILES for methyl 4-[acetyl-[3-[benzyl(propan-2-yl)amino]-3-oxopropyl]amino]benzoate is COC(=O)c1ccc(N(CCC(=O)N(Cc2ccccc2)C(C)C)C(C)=O)cc1.
What is the InChIKey of methyl 4-[acetyl-[3-[benzyl(propan-2-yl)amino]-3-oxopropyl]amino]benzoate?
The InChIKey is GPYKKRNIANWXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-17(2)25(16-19-8-6-5-7-9-19)22(27)14-15-24(18(3)26)21-12-10-20(11-13-21)23(28)29-4/h5-13,17H,14-16H2,1-4H3.
What are the key properties of methyl 4-[acetyl-[3-[benzyl(propan-2-yl)amino]-3-oxopropyl]amino]benzoate?
methyl 4-[acetyl-[3-[benzyl(propan-2-yl)amino]-3-oxopropyl]amino]benzoate has a molecular weight of 396.49 g/mol, XLogP of 3.65, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[acetyl-[3-[benzyl(propan-2-yl)amino]-3-oxopropyl]amino]benzoate is sourced from PubChem (CID 113131513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).