[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl] 3-amino-4-methylbenzoate

C21H26N2O3 — CID 9289469

IUPAC[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl] 3-amino-4-methylbenzoate
SMILESCCCN(Cc1ccc(C)cc1)C(=O)COC(=O)c1ccc(C)c(N)c1
InChIInChI=1S/C21H26N2O3/c1-4-11-23(13-17-8-5-15(2)6-9-17)20(24)14-26-21(25)18-10-7-16(3)19(22)12-18/h5-10,12H,4,11,13-14,22H2,1-3H3
InChIKeyVEAIKZHGABXXCY-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.48
Rot. Bonds7

About [2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl] 3-amino-4-methylbenzoate

[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl] 3-amino-4-methylbenzoate (PubChem CID 9289469) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is [2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl] 3-amino-4-methylbenzoate.

Molecular Properties

Compound Name[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl] 3-amino-4-methylbenzoate
PubChem CID9289469
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl] 3-amino-4-methylbenzoate
SMILESCCCN(Cc1ccc(C)cc1)C(=O)COC(=O)c1ccc(C)c(N)c1
InChIInChI=1S/C21H26N2O3/c1-4-11-23(13-17-8-5-15(2)6-9-17)20(24)14-26-21(25)18-10-7-16(3)19(22)12-18/h5-10,12H,4,11,13-14,22H2,1-3H3
InChIKeyVEAIKZHGABXXCY-UHFFFAOYSA-N
XLogP3.48
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678967
[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8808568
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7764973
[2-[ethyl(methyl)amino]-2-oxoethyl] 3-amino-4-methylbenzoate
CID 61320671
[2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl] 3-amino-4-methylbenzoate
CID 9289566
2-(2-methoxyethoxy)-N-[(4-methylphenyl)methyl]-N-propylacetamide
CID 103602434
[2-[cyclopropyl(ethyl)amino]-2-oxoethyl] 3-amino-4-methylbenzoate
CID 61488844
[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate
CID 9345553
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 9078972
3-amino-N-[(4-methylphenyl)methyl]-N-propylbutanamide
CID 54869448
2-(methylamino)-N-[(4-methylphenyl)methyl]-N-propylacetamide
CID 60686287
ethyl 3-amino-4-[(4-methylphenyl)methoxy]benzoate
CID 82057337

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl] 3-amino-4-methylbenzoate?
The IUPAC name of [2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl] 3-amino-4-methylbenzoate (CID 9289469) is [2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl] 3-amino-4-methylbenzoate.
What is the SMILES notation for [2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl] 3-amino-4-methylbenzoate?
The canonical SMILES for [2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl] 3-amino-4-methylbenzoate is CCCN(Cc1ccc(C)cc1)C(=O)COC(=O)c1ccc(C)c(N)c1.
What is the InChIKey of [2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl] 3-amino-4-methylbenzoate?
The InChIKey is VEAIKZHGABXXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-4-11-23(13-17-8-5-15(2)6-9-17)20(24)14-26-21(25)18-10-7-16(3)19(22)12-18/h5-10,12H,4,11,13-14,22H2,1-3H3.
What are the key properties of [2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl] 3-amino-4-methylbenzoate?
[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl] 3-amino-4-methylbenzoate has a molecular weight of 354.45 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl] 3-amino-4-methylbenzoate is sourced from PubChem (CID 9289469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).