[1-oxo-1-(propylamino)propan-2-yl] 5-amino-2-(dimethylamino)benzoate

C15H23N3O3 — CID 61320669

IUPAC[1-oxo-1-(propylamino)propan-2-yl] 5-amino-2-(dimethylamino)benzoate
SMILESCCCNC(=O)C(C)OC(=O)c1cc(N)ccc1N(C)C
InChIInChI=1S/C15H23N3O3/c1-5-8-17-14(19)10(2)21-15(20)12-9-11(16)6-7-13(12)18(3)4/h6-7,9-10H,5,8,16H2,1-4H3,(H,17,19)
InChIKeyMBEBIBGSWJQWJM-UHFFFAOYSA-N
MW293.37 g/mol
LogP1.41
Rot. Bonds6

About [1-oxo-1-(propylamino)propan-2-yl] 5-amino-2-(dimethylamino)benzoate

[1-oxo-1-(propylamino)propan-2-yl] 5-amino-2-(dimethylamino)benzoate (PubChem CID 61320669) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is [1-oxo-1-(propylamino)propan-2-yl] 5-amino-2-(dimethylamino)benzoate.

Molecular Properties

Compound Name[1-oxo-1-(propylamino)propan-2-yl] 5-amino-2-(dimethylamino)benzoate
PubChem CID61320669
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name[1-oxo-1-(propylamino)propan-2-yl] 5-amino-2-(dimethylamino)benzoate
SMILESCCCNC(=O)C(C)OC(=O)c1cc(N)ccc1N(C)C
InChIInChI=1S/C15H23N3O3/c1-5-8-17-14(19)10(2)21-15(20)12-9-11(16)6-7-13(12)18(3)4/h6-7,9-10H,5,8,16H2,1-4H3,(H,17,19)
InChIKeyMBEBIBGSWJQWJM-UHFFFAOYSA-N
XLogP1.41
TPSA84.66 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 ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[1-oxo-1-(propylamino)propan-2-yl] 4-amino-2-chlorobenzoate
CID 61239178
[1-(ethylamino)-1-oxopropan-2-yl] 5-amino-2-chlorobenzoate
CID 61321068
[1-(2-methoxyethylamino)-1-oxopropan-2-yl] 5-amino-2-methylbenzoate
CID 61322293
[2-(2-methylpropylamino)-2-oxoethyl] 5-amino-2-(dimethylamino)benzoate
CID 61321624
[1-(2-methoxyethylamino)-1-oxopropan-2-yl] 5-amino-2-fluorobenzoate
CID 61315810
5-amino-2-(dimethylamino)-N-propan-2-yl-N-propylbenzamide
CID 61095752
octyl 5-amino-2-(dimethylamino)benzoate
CID 63446936
[(2R)-1-oxo-1-(propylamino)propan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958783
5-amino-2-(dimethylamino)-N-hexylbenzamide
CID 61112107
[1-oxo-1-(propylamino)propan-2-yl] 4-amino-3-methylbenzoate
CID 61322206
ethyl 5-amino-2-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzoate
CID 61479176
5-amino-2-(dimethylamino)-N-(2-methoxypropyl)benzamide
CID 102694296

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(propylamino)propan-2-yl] 5-amino-2-(dimethylamino)benzoate?
The IUPAC name of [1-oxo-1-(propylamino)propan-2-yl] 5-amino-2-(dimethylamino)benzoate (CID 61320669) is [1-oxo-1-(propylamino)propan-2-yl] 5-amino-2-(dimethylamino)benzoate.
What is the SMILES notation for [1-oxo-1-(propylamino)propan-2-yl] 5-amino-2-(dimethylamino)benzoate?
The canonical SMILES for [1-oxo-1-(propylamino)propan-2-yl] 5-amino-2-(dimethylamino)benzoate is CCCNC(=O)C(C)OC(=O)c1cc(N)ccc1N(C)C.
What is the InChIKey of [1-oxo-1-(propylamino)propan-2-yl] 5-amino-2-(dimethylamino)benzoate?
The InChIKey is MBEBIBGSWJQWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-5-8-17-14(19)10(2)21-15(20)12-9-11(16)6-7-13(12)18(3)4/h6-7,9-10H,5,8,16H2,1-4H3,(H,17,19).
What are the key properties of [1-oxo-1-(propylamino)propan-2-yl] 5-amino-2-(dimethylamino)benzoate?
[1-oxo-1-(propylamino)propan-2-yl] 5-amino-2-(dimethylamino)benzoate has a molecular weight of 293.37 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(propylamino)propan-2-yl] 5-amino-2-(dimethylamino)benzoate is sourced from PubChem (CID 61320669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).