ethyl 2-[(3,5-diaminobenzoyl)-(2-methylpropyl)amino]acetate

C15H23N3O3 — CID 61105851

IUPACethyl 2-[(3,5-diaminobenzoyl)-(2-methylpropyl)amino]acetate
SMILESCCOC(=O)CN(CC(C)C)C(=O)c1cc(N)cc(N)c1
InChIInChI=1S/C15H23N3O3/c1-4-21-14(19)9-18(8-10(2)3)15(20)11-5-12(16)7-13(17)6-11/h5-7,10H,4,8-9,16-17H2,1-3H3
InChIKeyPYKCTHIAHHLBIZ-UHFFFAOYSA-N
MW293.37 g/mol
LogP1.51
Rot. Bonds6

About ethyl 2-[(3,5-diaminobenzoyl)-(2-methylpropyl)amino]acetate

ethyl 2-[(3,5-diaminobenzoyl)-(2-methylpropyl)amino]acetate (PubChem CID 61105851) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is ethyl 2-[(3,5-diaminobenzoyl)-(2-methylpropyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(3,5-diaminobenzoyl)-(2-methylpropyl)amino]acetate
PubChem CID61105851
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Nameethyl 2-[(3,5-diaminobenzoyl)-(2-methylpropyl)amino]acetate
SMILESCCOC(=O)CN(CC(C)C)C(=O)c1cc(N)cc(N)c1
InChIInChI=1S/C15H23N3O3/c1-4-21-14(19)9-18(8-10(2)3)15(20)11-5-12(16)7-13(17)6-11/h5-7,10H,4,8-9,16-17H2,1-3H3
InChIKeyPYKCTHIAHHLBIZ-UHFFFAOYSA-N
XLogP1.51
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(3-bromo-5-chlorobenzoyl)-(2-methylpropyl)amino]acetate
CID 107952118
3,5-diamino-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)benzamide
CID 61116865
ethyl 2-[(2-bromo-6-fluorobenzoyl)-(2-methylpropyl)amino]acetate
CID 114559509
ethyl 2-[(4-amino-1-ethylpyrazole-3-carbonyl)-(2-methylpropyl)amino]acetate
CID 65358337
ethyl 2-[[(2R)-2-amino-4-methylpentanoyl]-(2-methylpropyl)amino]acetate
CID 93371679
ethyl 2-[(3-aminobenzoyl)-propan-2-ylamino]acetate
CID 54915824
ethyl 2-[(6-chloropyridazine-3-carbonyl)-(2-methylpropyl)amino]acetate
CID 61052918
ethyl 2-[3-aminopropanoyl(2-methylpropyl)amino]acetate
CID 60947748
ethyl 2-[[6-(N-methylanilino)pyridine-3-carbonyl]-(2-methylpropyl)amino]acetate
CID 112831032
ethyl 2-[[(2R)-2-amino-3-methylbutanoyl]-(2-methylpropyl)amino]acetate
CID 79013313
ethyl 2-[2-methylpropyl-(2-propan-2-yloxyacetyl)amino]acetate
CID 112687244
ethyl 2-[(3,5-dibromobenzoyl)-propan-2-ylamino]acetate
CID 103908490

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3,5-diaminobenzoyl)-(2-methylpropyl)amino]acetate?
The IUPAC name of ethyl 2-[(3,5-diaminobenzoyl)-(2-methylpropyl)amino]acetate (CID 61105851) is ethyl 2-[(3,5-diaminobenzoyl)-(2-methylpropyl)amino]acetate.
What is the SMILES notation for ethyl 2-[(3,5-diaminobenzoyl)-(2-methylpropyl)amino]acetate?
The canonical SMILES for ethyl 2-[(3,5-diaminobenzoyl)-(2-methylpropyl)amino]acetate is CCOC(=O)CN(CC(C)C)C(=O)c1cc(N)cc(N)c1.
What is the InChIKey of ethyl 2-[(3,5-diaminobenzoyl)-(2-methylpropyl)amino]acetate?
The InChIKey is PYKCTHIAHHLBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-4-21-14(19)9-18(8-10(2)3)15(20)11-5-12(16)7-13(17)6-11/h5-7,10H,4,8-9,16-17H2,1-3H3.
What are the key properties of ethyl 2-[(3,5-diaminobenzoyl)-(2-methylpropyl)amino]acetate?
ethyl 2-[(3,5-diaminobenzoyl)-(2-methylpropyl)amino]acetate has a molecular weight of 293.37 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3,5-diaminobenzoyl)-(2-methylpropyl)amino]acetate is sourced from PubChem (CID 61105851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).