butyl 2-[[2-[benzyl(propan-2-yl)amino]-2-oxoacetyl]amino]benzoate

C23H28N2O4 — CID 108503409

IUPACbutyl 2-[[2-[benzyl(propan-2-yl)amino]-2-oxoacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)C(=O)N(Cc1ccccc1)C(C)C
InChIInChI=1S/C23H28N2O4/c1-4-5-15-29-23(28)19-13-9-10-14-20(19)24-21(26)22(27)25(17(2)3)16-18-11-7-6-8-12-18/h6-14,17H,4-5,15-16H2,1-3H3,(H,24,26)
InChIKeyDELZKFVEJJMKDD-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.02
Rot. Bonds8

About butyl 2-[[2-[benzyl(propan-2-yl)amino]-2-oxoacetyl]amino]benzoate

butyl 2-[[2-[benzyl(propan-2-yl)amino]-2-oxoacetyl]amino]benzoate (PubChem CID 108503409) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is butyl 2-[[2-[benzyl(propan-2-yl)amino]-2-oxoacetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 2-[[2-[benzyl(propan-2-yl)amino]-2-oxoacetyl]amino]benzoate
PubChem CID108503409
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Namebutyl 2-[[2-[benzyl(propan-2-yl)amino]-2-oxoacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)C(=O)N(Cc1ccccc1)C(C)C
InChIInChI=1S/C23H28N2O4/c1-4-5-15-29-23(28)19-13-9-10-14-20(19)24-21(26)22(27)25(17(2)3)16-18-11-7-6-8-12-18/h6-14,17H,4-5,15-16H2,1-3H3,(H,24,26)
InChIKeyDELZKFVEJJMKDD-UHFFFAOYSA-N
XLogP4.02
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-[[2-(N-ethylanilino)-2-oxoacetyl]amino]benzoate
CID 108514559
butyl 2-[[2-[tert-butyl(ethyl)amino]-2-oxoacetyl]amino]benzoate
CID 108514658
butyl 2-[[2-[4-(dimethylamino)anilino]-2-oxoacetyl]amino]benzoate
CID 108514620
butyl 2-[[2-oxo-2-(pyrimidin-2-ylamino)acetyl]amino]benzoate
CID 108514572
butyl 2-[(2-sulfanylphenyl)carbamoylamino]benzoate
CID 108886349
butyl 2-[4-[[2-methylpropanoyl(propan-2-yl)amino]methyl]phenoxy]sulfonylbenzoate
CID 71955083
methyl 2-[[3-[benzyl(propan-2-yl)amino]-3-oxopropanoyl]amino]benzoate
CID 108951728
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
ethyl 2-[[2-[butyl(methyl)amino]-2-oxoacetyl]amino]benzoate
CID 108501865
butyl 2-[[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)acetyl]amino]benzoate
CID 108514607
butyl 2-[[2-(2,5-dichloroanilino)-2-oxoacetyl]amino]benzoate
CID 108500944
butyl 2-[[2-[(2-chloro-3-pyridinyl)amino]-2-oxoacetyl]amino]benzoate
CID 108514570

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[2-[benzyl(propan-2-yl)amino]-2-oxoacetyl]amino]benzoate?
The IUPAC name of butyl 2-[[2-[benzyl(propan-2-yl)amino]-2-oxoacetyl]amino]benzoate (CID 108503409) is butyl 2-[[2-[benzyl(propan-2-yl)amino]-2-oxoacetyl]amino]benzoate.
What is the SMILES notation for butyl 2-[[2-[benzyl(propan-2-yl)amino]-2-oxoacetyl]amino]benzoate?
The canonical SMILES for butyl 2-[[2-[benzyl(propan-2-yl)amino]-2-oxoacetyl]amino]benzoate is CCCCOC(=O)c1ccccc1NC(=O)C(=O)N(Cc1ccccc1)C(C)C.
What is the InChIKey of butyl 2-[[2-[benzyl(propan-2-yl)amino]-2-oxoacetyl]amino]benzoate?
The InChIKey is DELZKFVEJJMKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-4-5-15-29-23(28)19-13-9-10-14-20(19)24-21(26)22(27)25(17(2)3)16-18-11-7-6-8-12-18/h6-14,17H,4-5,15-16H2,1-3H3,(H,24,26).
What are the key properties of butyl 2-[[2-[benzyl(propan-2-yl)amino]-2-oxoacetyl]amino]benzoate?
butyl 2-[[2-[benzyl(propan-2-yl)amino]-2-oxoacetyl]amino]benzoate has a molecular weight of 396.49 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[2-[benzyl(propan-2-yl)amino]-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 108503409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).