propyl 3,5-dimethyl-4-[2-(propylamino)propanoylamino]benzoate

C18H28N2O3 — CID 18658

IUPACpropyl 3,5-dimethyl-4-[2-(propylamino)propanoylamino]benzoate
SMILESCCCNC(C)C(=O)Nc1c(C)cc(C(=O)OCCC)cc1C
InChIInChI=1S/C18H28N2O3/c1-6-8-19-14(5)17(21)20-16-12(3)10-15(11-13(16)4)18(22)23-9-7-2/h10-11,14,19H,6-9H2,1-5H3,(H,20,21)
InChIKeyRQUMDGKXPIHKBQ-UHFFFAOYSA-N
MW320.43 g/mol
LogP3.20
Rot. Bonds8

About propyl 3,5-dimethyl-4-[2-(propylamino)propanoylamino]benzoate

propyl 3,5-dimethyl-4-[2-(propylamino)propanoylamino]benzoate (PubChem CID 18658) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is propyl 3,5-dimethyl-4-[2-(propylamino)propanoylamino]benzoate.

Molecular Properties

Compound Namepropyl 3,5-dimethyl-4-[2-(propylamino)propanoylamino]benzoate
PubChem CID18658
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Namepropyl 3,5-dimethyl-4-[2-(propylamino)propanoylamino]benzoate
SMILESCCCNC(C)C(=O)Nc1c(C)cc(C(=O)OCCC)cc1C
InChIInChI=1S/C18H28N2O3/c1-6-8-19-14(5)17(21)20-16-12(3)10-15(11-13(16)4)18(22)23-9-7-2/h10-11,14,19H,6-9H2,1-5H3,(H,20,21)
InChIKeyRQUMDGKXPIHKBQ-UHFFFAOYSA-N
XLogP3.20
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

propyl 4-hydroxy-3,5-dimethylbenzoate
CID 70849133
dipropyl 5-aminobenzene-1,3-dicarboxylate
CID 71344952
propyl 4-[2-(methylamino)propanoylamino]benzoate
CID 60718902
N-(4-methylphenyl)-2-(propylamino)propanamide
CID 60638636
methyl 3-[2-(butylamino)propanoylamino]-4-methylthiophene-2-carboxylate
CID 71587156
N-(3-methylphenyl)-2-(propylamino)propanamide
CID 71772237
(2S)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(propylamino)propanamide
CID 76851958
(2R)-N-(3-methylphenyl)-2-(propylamino)propanamide
CID 76957051
(2S)-N-(3-methylphenyl)-2-(propylamino)propanamide
CID 76957050
propyl 4-[2-(carbamoylamino)propanoylamino]benzoate
CID 43404049
2-aminoacetic acid;N-(2-methylphenyl)-2-(propylamino)propanamide
CID 129031412
ethyl 2-[2-(propylamino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 10404881

Frequently Asked Questions

What is the IUPAC name of propyl 3,5-dimethyl-4-[2-(propylamino)propanoylamino]benzoate?
The IUPAC name of propyl 3,5-dimethyl-4-[2-(propylamino)propanoylamino]benzoate (CID 18658) is propyl 3,5-dimethyl-4-[2-(propylamino)propanoylamino]benzoate.
What is the SMILES notation for propyl 3,5-dimethyl-4-[2-(propylamino)propanoylamino]benzoate?
The canonical SMILES for propyl 3,5-dimethyl-4-[2-(propylamino)propanoylamino]benzoate is CCCNC(C)C(=O)Nc1c(C)cc(C(=O)OCCC)cc1C.
What is the InChIKey of propyl 3,5-dimethyl-4-[2-(propylamino)propanoylamino]benzoate?
The InChIKey is RQUMDGKXPIHKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-6-8-19-14(5)17(21)20-16-12(3)10-15(11-13(16)4)18(22)23-9-7-2/h10-11,14,19H,6-9H2,1-5H3,(H,20,21).
What are the key properties of propyl 3,5-dimethyl-4-[2-(propylamino)propanoylamino]benzoate?
propyl 3,5-dimethyl-4-[2-(propylamino)propanoylamino]benzoate has a molecular weight of 320.43 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3,5-dimethyl-4-[2-(propylamino)propanoylamino]benzoate is sourced from PubChem (CID 18658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).