methyl 4-[(1S)-1-[[1-methyl-4-(2-phenoxyethylamino)piperidine-4-carbonyl]amino]ethyl]benzoate

C25H33N3O4 — CID 163364975

IUPACmethyl 4-[(1S)-1-[[1-methyl-4-(2-phenoxyethylamino)piperidine-4-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)C2(NCCOc3ccccc3)CCN(C)CC2)cc1
InChIInChI=1S/C25H33N3O4/c1-19(20-9-11-21(12-10-20)23(29)31-3)27-24(30)25(13-16-28(2)17-14-25)26-15-18-32-22-7-5-4-6-8-22/h4-12,19,26H,13-18H2,1-3H3,(H,27,30)/t19-/m0/s1
InChIKeyVAYKSWFJAUPRDE-IBGZPJMESA-N
MW439.56 g/mol
LogP2.78
Rot. Bonds9

About methyl 4-[(1S)-1-[[1-methyl-4-(2-phenoxyethylamino)piperidine-4-carbonyl]amino]ethyl]benzoate

methyl 4-[(1S)-1-[[1-methyl-4-(2-phenoxyethylamino)piperidine-4-carbonyl]amino]ethyl]benzoate (PubChem CID 163364975) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[[1-methyl-4-(2-phenoxyethylamino)piperidine-4-carbonyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-[[1-methyl-4-(2-phenoxyethylamino)piperidine-4-carbonyl]amino]ethyl]benzoate
PubChem CID163364975
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Namemethyl 4-[(1S)-1-[[1-methyl-4-(2-phenoxyethylamino)piperidine-4-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)C2(NCCOc3ccccc3)CCN(C)CC2)cc1
InChIInChI=1S/C25H33N3O4/c1-19(20-9-11-21(12-10-20)23(29)31-3)27-24(30)25(13-16-28(2)17-14-25)26-15-18-32-22-7-5-4-6-8-22/h4-12,19,26H,13-18H2,1-3H3,(H,27,30)/t19-/m0/s1
InChIKeyVAYKSWFJAUPRDE-IBGZPJMESA-N
XLogP2.78
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[(1S)-1-[[1-methyl-4-(2-phenoxyethylamino)piperidine-4-carbonyl]amino]ethyl]benzoate with MolForge

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Related Compounds

methyl 4-[1-[[4-(2-phenoxyethylamino)thiane-4-carbonyl]amino]ethyl]benzoate
CID 174186428
4-[(1S)-1-[[4,4-difluoro-1-(2-phenoxyethylamino)cyclohexanecarbonyl]amino]ethyl]benzoic acid;hydrochloride
CID 163364986
methyl 4-[(1S)-1-[[(2S)-4,4-difluoro-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate
CID 122530121
methyl 4-[(1S)-1-[[(2R)-4,4-difluoro-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate
CID 122530130
methyl 4-[(1R)-1-[[(2S)-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate
CID 122220426
4-[(1S)-1-[[2-methyl-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoic acid
CID 122547125
methyl 4-[(1S)-1-[[(2R,4S)-4-hydroxy-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate
CID 122530127
4-[1-[[4-(2-phenylethylamino)oxane-4-carbonyl]amino]ethyl]benzoic acid
CID 156717340
methyl 4-[(1-phenylethylcarbamoylamino)methyl]benzoate
CID 127567013
methyl 4-[(2R)-4-oxo-4-[(2R)-1-(2-phenoxyethyl)piperidin-2-yl]butan-2-yl]benzoate
CID 147911505
methyl 4-[1-(4-ethoxyphenyl)ethylcarbamoyl]benzoate
CID 51292630
methyl 4-[1-(phenylmethoxycarbonylamino)ethyl]benzoate
CID 139526355

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-[[1-methyl-4-(2-phenoxyethylamino)piperidine-4-carbonyl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[(1S)-1-[[1-methyl-4-(2-phenoxyethylamino)piperidine-4-carbonyl]amino]ethyl]benzoate (CID 163364975) is methyl 4-[(1S)-1-[[1-methyl-4-(2-phenoxyethylamino)piperidine-4-carbonyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[(1S)-1-[[1-methyl-4-(2-phenoxyethylamino)piperidine-4-carbonyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[(1S)-1-[[1-methyl-4-(2-phenoxyethylamino)piperidine-4-carbonyl]amino]ethyl]benzoate is COC(=O)c1ccc([C@H](C)NC(=O)C2(NCCOc3ccccc3)CCN(C)CC2)cc1.
What is the InChIKey of methyl 4-[(1S)-1-[[1-methyl-4-(2-phenoxyethylamino)piperidine-4-carbonyl]amino]ethyl]benzoate?
The InChIKey is VAYKSWFJAUPRDE-IBGZPJMESA-N. The full InChI is InChI=1S/C25H33N3O4/c1-19(20-9-11-21(12-10-20)23(29)31-3)27-24(30)25(13-16-28(2)17-14-25)26-15-18-32-22-7-5-4-6-8-22/h4-12,19,26H,13-18H2,1-3H3,(H,27,30)/t19-/m0/s1.
What are the key properties of methyl 4-[(1S)-1-[[1-methyl-4-(2-phenoxyethylamino)piperidine-4-carbonyl]amino]ethyl]benzoate?
methyl 4-[(1S)-1-[[1-methyl-4-(2-phenoxyethylamino)piperidine-4-carbonyl]amino]ethyl]benzoate has a molecular weight of 439.56 g/mol, XLogP of 2.78, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-1-[[1-methyl-4-(2-phenoxyethylamino)piperidine-4-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 163364975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).