butyl 4-[[2-[2-(diethylamino)ethylamino]-2-oxoacetyl]amino]benzoate

C19H29N3O4 — CID 3809633

IUPACbutyl 4-[[2-[2-(diethylamino)ethylamino]-2-oxoacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C(=O)NCCN(CC)CC)cc1
InChIInChI=1S/C19H29N3O4/c1-4-7-14-26-19(25)15-8-10-16(11-9-15)21-18(24)17(23)20-12-13-22(5-2)6-3/h8-11H,4-7,12-14H2,1-3H3,(H,20,23)(H,21,24)
InChIKeyRDWSQUJZADOIPL-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.04
Rot. Bonds10

About butyl 4-[[2-[2-(diethylamino)ethylamino]-2-oxoacetyl]amino]benzoate

butyl 4-[[2-[2-(diethylamino)ethylamino]-2-oxoacetyl]amino]benzoate (PubChem CID 3809633) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is butyl 4-[[2-[2-(diethylamino)ethylamino]-2-oxoacetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-[2-(diethylamino)ethylamino]-2-oxoacetyl]amino]benzoate
PubChem CID3809633
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Namebutyl 4-[[2-[2-(diethylamino)ethylamino]-2-oxoacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C(=O)NCCN(CC)CC)cc1
InChIInChI=1S/C19H29N3O4/c1-4-7-14-26-19(25)15-8-10-16(11-9-15)21-18(24)17(23)20-12-13-22(5-2)6-3/h8-11H,4-7,12-14H2,1-3H3,(H,20,23)(H,21,24)
InChIKeyRDWSQUJZADOIPL-UHFFFAOYSA-N
XLogP2.04
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-[2-(diethylamino)ethylamino]-2-oxoacetyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-[2-(diethylamino)ethylamino]-2-oxoacetyl]amino]benzoate (CID 3809633) is butyl 4-[[2-[2-(diethylamino)ethylamino]-2-oxoacetyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-[2-(diethylamino)ethylamino]-2-oxoacetyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-[2-(diethylamino)ethylamino]-2-oxoacetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)C(=O)NCCN(CC)CC)cc1.
What is the InChIKey of butyl 4-[[2-[2-(diethylamino)ethylamino]-2-oxoacetyl]amino]benzoate?
The InChIKey is RDWSQUJZADOIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-4-7-14-26-19(25)15-8-10-16(11-9-15)21-18(24)17(23)20-12-13-22(5-2)6-3/h8-11H,4-7,12-14H2,1-3H3,(H,20,23)(H,21,24).
What are the key properties of butyl 4-[[2-[2-(diethylamino)ethylamino]-2-oxoacetyl]amino]benzoate?
butyl 4-[[2-[2-(diethylamino)ethylamino]-2-oxoacetyl]amino]benzoate has a molecular weight of 363.46 g/mol, XLogP of 2.04, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-[2-(diethylamino)ethylamino]-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 3809633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).