ethyl 3-[[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidine-1-carbonyl]amino]benzoate

C25H33N3O6 — CID 59032949

IUPACethyl 3-[[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)N2CCC(CNC[C@H](O)COc3ccc(O)cc3)CC2)c1
InChIInChI=1S/C25H33N3O6/c1-2-33-24(31)19-4-3-5-20(14-19)27-25(32)28-12-10-18(11-13-28)15-26-16-22(30)17-34-23-8-6-21(29)7-9-23/h3-9,14,18,22,26,29-30H,2,10-13,15-17H2,1H3,(H,27,32)/t22-/m0/s1
InChIKeyOAQIVAKBMIMUMN-QFIPXVFZSA-N
MW471.55 g/mol
LogP2.84
Rot. Bonds10

About ethyl 3-[[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidine-1-carbonyl]amino]benzoate

ethyl 3-[[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidine-1-carbonyl]amino]benzoate (PubChem CID 59032949) has the molecular formula C25H33N3O6 and a molecular weight of 471.55 g/mol. Its IUPAC name is ethyl 3-[[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidine-1-carbonyl]amino]benzoate
PubChem CID59032949
Molecular FormulaC25H33N3O6
Molecular Weight471.55 g/mol
Exact Mass471.24
IUPAC Nameethyl 3-[[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)N2CCC(CNC[C@H](O)COc3ccc(O)cc3)CC2)c1
InChIInChI=1S/C25H33N3O6/c1-2-33-24(31)19-4-3-5-20(14-19)27-25(32)28-12-10-18(11-13-28)15-26-16-22(30)17-34-23-8-6-21(29)7-9-23/h3-9,14,18,22,26,29-30H,2,10-13,15-17H2,1H3,(H,27,32)/t22-/m0/s1
InChIKeyOAQIVAKBMIMUMN-QFIPXVFZSA-N
XLogP2.84
TPSA120.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidine-1-carbonyl]amino]benzoate with MolForge

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Related Compounds

ethyl 3-[[4-(piperidin-1-ylmethyl)piperidine-1-carbonyl]amino]benzoate
CID 6625829
ethyl 3-[2-[1-[(4-fluorophenyl)carbamoyl]piperidin-4-yl]propanoylamino]benzoate
CID 53057988
1-[(3-ethoxycarbonylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122076129
ethyl 3-[[4-[2-(2-acetamidoethylamino)-2-oxoethyl]-3-ethylpiperidine-1-carbonyl]amino]benzoate
CID 73147860
4-[(2S)-2-hydroxy-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methylamino]propoxy]phenol
CID 70001951
ethyl 3-[[(3S,4S)-4-[2-(benzylamino)-2-oxoethyl]-3-ethylpiperidine-1-carbonyl]amino]benzoate
CID 163064560
ethyl 3-[[(3R,4S)-4-[2-[cyanomethyl(methyl)amino]-2-oxoethyl]-3-ethylpiperidine-1-carbonyl]amino]benzoate
CID 11912413
ethyl 1-[(3-hydroxyphenyl)carbamoyl]piperidine-4-carboxylate
CID 108895693
4-[(2R)-2-hydroxy-3-[(1-naphthalen-2-ylsulfonylpiperidin-4-yl)methylamino]propoxy]phenol
CID 70000212
ethyl 3-[(4-ethoxybenzoyl)amino]benzoate
CID 836694
3-[[4-(methoxymethyl)piperidine-1-carbonyl]amino]benzoic acid
CID 63980183
N-[4-[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]nonanamide
CID 10257535

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidine-1-carbonyl]amino]benzoate?
The IUPAC name of ethyl 3-[[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidine-1-carbonyl]amino]benzoate (CID 59032949) is ethyl 3-[[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidine-1-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidine-1-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidine-1-carbonyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)N2CCC(CNC[C@H](O)COc3ccc(O)cc3)CC2)c1.
What is the InChIKey of ethyl 3-[[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidine-1-carbonyl]amino]benzoate?
The InChIKey is OAQIVAKBMIMUMN-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H33N3O6/c1-2-33-24(31)19-4-3-5-20(14-19)27-25(32)28-12-10-18(11-13-28)15-26-16-22(30)17-34-23-8-6-21(29)7-9-23/h3-9,14,18,22,26,29-30H,2,10-13,15-17H2,1H3,(H,27,32)/t22-/m0/s1.
What are the key properties of ethyl 3-[[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidine-1-carbonyl]amino]benzoate?
ethyl 3-[[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidine-1-carbonyl]amino]benzoate has a molecular weight of 471.55 g/mol, XLogP of 2.84, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 59032949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).