[1-(benzylamino)-1-oxopropan-2-yl] 3-methoxy-4-(3-methylbutoxy)benzoate

C23H29NO5 — CID 16501487

IUPAC[1-(benzylamino)-1-oxopropan-2-yl] 3-methoxy-4-(3-methylbutoxy)benzoate
SMILESCOc1cc(C(=O)OC(C)C(=O)NCc2ccccc2)ccc1OCCC(C)C
InChIInChI=1S/C23H29NO5/c1-16(2)12-13-28-20-11-10-19(14-21(20)27-4)23(26)29-17(3)22(25)24-15-18-8-6-5-7-9-18/h5-11,14,16-17H,12-13,15H2,1-4H3,(H,24,25)
InChIKeyLQFFRTSSRQCAIZ-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.98
Rot. Bonds10

About [1-(benzylamino)-1-oxopropan-2-yl] 3-methoxy-4-(3-methylbutoxy)benzoate

[1-(benzylamino)-1-oxopropan-2-yl] 3-methoxy-4-(3-methylbutoxy)benzoate (PubChem CID 16501487) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is [1-(benzylamino)-1-oxopropan-2-yl] 3-methoxy-4-(3-methylbutoxy)benzoate.

Molecular Properties

Compound Name[1-(benzylamino)-1-oxopropan-2-yl] 3-methoxy-4-(3-methylbutoxy)benzoate
PubChem CID16501487
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Name[1-(benzylamino)-1-oxopropan-2-yl] 3-methoxy-4-(3-methylbutoxy)benzoate
SMILESCOc1cc(C(=O)OC(C)C(=O)NCc2ccccc2)ccc1OCCC(C)C
InChIInChI=1S/C23H29NO5/c1-16(2)12-13-28-20-11-10-19(14-21(20)27-4)23(26)29-17(3)22(25)24-15-18-8-6-5-7-9-18/h5-11,14,16-17H,12-13,15H2,1-4H3,(H,24,25)
InChIKeyLQFFRTSSRQCAIZ-UHFFFAOYSA-N
XLogP3.98
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-(benzylamino)-1-oxopropan-2-yl] 3-methoxy-4-(3-methylbutoxy)benzoate with MolForge

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Related Compounds

[1-(benzylamino)-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
CID 42969297
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
CID 55419475
methyl 4-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]oxy-3-methoxybenzoate
CID 92752909
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 8013279
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
CID 7785850
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506948
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-phenylacetamide
CID 54776536
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
CID 16501550
[(2S)-1-anilino-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
CID 7196707
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 7284268
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] quinoxaline-6-carboxylate
CID 7676841
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
CID 7196740

Frequently Asked Questions

What is the IUPAC name of [1-(benzylamino)-1-oxopropan-2-yl] 3-methoxy-4-(3-methylbutoxy)benzoate?
The IUPAC name of [1-(benzylamino)-1-oxopropan-2-yl] 3-methoxy-4-(3-methylbutoxy)benzoate (CID 16501487) is [1-(benzylamino)-1-oxopropan-2-yl] 3-methoxy-4-(3-methylbutoxy)benzoate.
What is the SMILES notation for [1-(benzylamino)-1-oxopropan-2-yl] 3-methoxy-4-(3-methylbutoxy)benzoate?
The canonical SMILES for [1-(benzylamino)-1-oxopropan-2-yl] 3-methoxy-4-(3-methylbutoxy)benzoate is COc1cc(C(=O)OC(C)C(=O)NCc2ccccc2)ccc1OCCC(C)C.
What is the InChIKey of [1-(benzylamino)-1-oxopropan-2-yl] 3-methoxy-4-(3-methylbutoxy)benzoate?
The InChIKey is LQFFRTSSRQCAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO5/c1-16(2)12-13-28-20-11-10-19(14-21(20)27-4)23(26)29-17(3)22(25)24-15-18-8-6-5-7-9-18/h5-11,14,16-17H,12-13,15H2,1-4H3,(H,24,25).
What are the key properties of [1-(benzylamino)-1-oxopropan-2-yl] 3-methoxy-4-(3-methylbutoxy)benzoate?
[1-(benzylamino)-1-oxopropan-2-yl] 3-methoxy-4-(3-methylbutoxy)benzoate has a molecular weight of 399.49 g/mol, XLogP of 3.98, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzylamino)-1-oxopropan-2-yl] 3-methoxy-4-(3-methylbutoxy)benzoate is sourced from PubChem (CID 16501487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).