methyl 4-[(1-benzylpiperidin-4-yl)methoxymethyl]benzoate;hydrate;hydrochloride

C22H30ClNO4 — CID 45262166

IUPACmethyl 4-[(1-benzylpiperidin-4-yl)methoxymethyl]benzoate;hydrate;hydrochloride
SMILESCOC(=O)c1ccc(COCC2CCN(Cc3ccccc3)CC2)cc1.Cl.O
InChIInChI=1S/C22H27NO3.ClH.H2O/c1-25-22(24)21-9-7-19(8-10-21)16-26-17-20-11-13-23(14-12-20)15-18-5-3-2-4-6-18;;/h2-10,20H,11-17H2,1H3;1H;1H2
InChIKeyZHMTXVWMDWBEBG-UHFFFAOYSA-N
MW407.94 g/mol
LogP3.50
Rot. Bonds7

About methyl 4-[(1-benzylpiperidin-4-yl)methoxymethyl]benzoate;hydrate;hydrochloride

methyl 4-[(1-benzylpiperidin-4-yl)methoxymethyl]benzoate;hydrate;hydrochloride (PubChem CID 45262166) has the molecular formula C22H30ClNO4 and a molecular weight of 407.94 g/mol. Its IUPAC name is methyl 4-[(1-benzylpiperidin-4-yl)methoxymethyl]benzoate;hydrate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[(1-benzylpiperidin-4-yl)methoxymethyl]benzoate;hydrate;hydrochloride
PubChem CID45262166
Molecular FormulaC22H30ClNO4
Molecular Weight407.94 g/mol
Exact Mass407.19
IUPAC Namemethyl 4-[(1-benzylpiperidin-4-yl)methoxymethyl]benzoate;hydrate;hydrochloride
SMILESCOC(=O)c1ccc(COCC2CCN(Cc3ccccc3)CC2)cc1.Cl.O
InChIInChI=1S/C22H27NO3.ClH.H2O/c1-25-22(24)21-9-7-19(8-10-21)16-26-17-20-11-13-23(14-12-20)15-18-5-3-2-4-6-18;;/h2-10,20H,11-17H2,1H3;1H;1H2
InChIKeyZHMTXVWMDWBEBG-UHFFFAOYSA-N
XLogP3.50
TPSA70.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.94
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Piperocaine Hydrochloride
CID 10781
4-[4-(Benzyloxy)piperidino]butyl-4-fluorobenzoate
CID 10221700
Methyl 4-(piperidin-1-ylmethyl)benzoate
CID 782306
Methyl 4-(pyrrolidin-1-ylmethyl)benzoate
CID 756589
4-[4-(Benzyloxy)piperidino]butyl benzoate
CID 9969234
4-[4-(Benzyloxy)piperidino]butyl-3-fluorobenzoate
CID 10178151
1,3-Dimethyl-4-piperidinyl benzoate hydrochloride
CID 2827004
Ethyl 4-(cyclopropylmethyl)-1-[4-(methoxycarbonyl)benzyl]-4-piperidinecarboxylate
CID 16192414
Methyl 4-(4-morpholinylcarbonothioyl)benzoate
CID 974575
4-(Phenyl-piperazin-1-yl-methyl)-benzoic acid methyl ester
CID 10804905
Ethyl 4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)benzoate
CID 44450563
1-Benzyl-piperidin-4-yl benzoate
CID 15124790

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-benzylpiperidin-4-yl)methoxymethyl]benzoate;hydrate;hydrochloride?
The IUPAC name of methyl 4-[(1-benzylpiperidin-4-yl)methoxymethyl]benzoate;hydrate;hydrochloride (CID 45262166) is methyl 4-[(1-benzylpiperidin-4-yl)methoxymethyl]benzoate;hydrate;hydrochloride.
What is the SMILES notation for methyl 4-[(1-benzylpiperidin-4-yl)methoxymethyl]benzoate;hydrate;hydrochloride?
The canonical SMILES for methyl 4-[(1-benzylpiperidin-4-yl)methoxymethyl]benzoate;hydrate;hydrochloride is COC(=O)c1ccc(COCC2CCN(Cc3ccccc3)CC2)cc1.Cl.O.
What is the InChIKey of methyl 4-[(1-benzylpiperidin-4-yl)methoxymethyl]benzoate;hydrate;hydrochloride?
The InChIKey is ZHMTXVWMDWBEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3.ClH.H2O/c1-25-22(24)21-9-7-19(8-10-21)16-26-17-20-11-13-23(14-12-20)15-18-5-3-2-4-6-18;;/h2-10,20H,11-17H2,1H3;1H;1H2.
What are the key properties of methyl 4-[(1-benzylpiperidin-4-yl)methoxymethyl]benzoate;hydrate;hydrochloride?
methyl 4-[(1-benzylpiperidin-4-yl)methoxymethyl]benzoate;hydrate;hydrochloride has a molecular weight of 407.94 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-benzylpiperidin-4-yl)methoxymethyl]benzoate;hydrate;hydrochloride is sourced from PubChem (CID 45262166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).