methyl 4-[3-[(1-benzylpiperidin-4-yl)methylamino]-3-hydroxypropyl]benzoate

C24H32N2O3 — CID 162356120

IUPACmethyl 4-[3-[(1-benzylpiperidin-4-yl)methylamino]-3-hydroxypropyl]benzoate
SMILESCOC(=O)c1ccc(CCC(O)NCC2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C24H32N2O3/c1-29-24(28)22-10-7-19(8-11-22)9-12-23(27)25-17-20-13-15-26(16-14-20)18-21-5-3-2-4-6-21/h2-8,10-11,20,23,25,27H,9,12-18H2,1H3
InChIKeyNZBSABVBOPQXAJ-UHFFFAOYSA-N
MW396.53 g/mol
LogP3.23
Rot. Bonds9

About methyl 4-[3-[(1-benzylpiperidin-4-yl)methylamino]-3-hydroxypropyl]benzoate

methyl 4-[3-[(1-benzylpiperidin-4-yl)methylamino]-3-hydroxypropyl]benzoate (PubChem CID 162356120) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is methyl 4-[3-[(1-benzylpiperidin-4-yl)methylamino]-3-hydroxypropyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[(1-benzylpiperidin-4-yl)methylamino]-3-hydroxypropyl]benzoate
PubChem CID162356120
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC Namemethyl 4-[3-[(1-benzylpiperidin-4-yl)methylamino]-3-hydroxypropyl]benzoate
SMILESCOC(=O)c1ccc(CCC(O)NCC2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C24H32N2O3/c1-29-24(28)22-10-7-19(8-11-22)9-12-23(27)25-17-20-13-15-26(16-14-20)18-21-5-3-2-4-6-21/h2-8,10-11,20,23,25,27H,9,12-18H2,1H3
InChIKeyNZBSABVBOPQXAJ-UHFFFAOYSA-N
XLogP3.23
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 118367213
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CID 159934450
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CID 54506508
(1-benzylpyrrolidin-3-yl)methyl 4-chlorobenzoate;hydrochloride
CID 44533091
methyl 3-[[4-(ethylaminomethyl)piperidin-1-yl]methyl]benzoate;hydrochloride
CID 120842629
lithium;4-[(3-hydroxyazetidin-1-yl)methyl]benzoic acid;methyl 4-[(3-hydroxyazetidin-1-yl)methyl]benzoate;hydroxide
CID 158788671
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(1-benzylpiperidin-4-yl)methylamino]-3-hydroxypropyl]benzoate?
The IUPAC name of methyl 4-[3-[(1-benzylpiperidin-4-yl)methylamino]-3-hydroxypropyl]benzoate (CID 162356120) is methyl 4-[3-[(1-benzylpiperidin-4-yl)methylamino]-3-hydroxypropyl]benzoate.
What is the SMILES notation for methyl 4-[3-[(1-benzylpiperidin-4-yl)methylamino]-3-hydroxypropyl]benzoate?
The canonical SMILES for methyl 4-[3-[(1-benzylpiperidin-4-yl)methylamino]-3-hydroxypropyl]benzoate is COC(=O)c1ccc(CCC(O)NCC2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of methyl 4-[3-[(1-benzylpiperidin-4-yl)methylamino]-3-hydroxypropyl]benzoate?
The InChIKey is NZBSABVBOPQXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3/c1-29-24(28)22-10-7-19(8-11-22)9-12-23(27)25-17-20-13-15-26(16-14-20)18-21-5-3-2-4-6-21/h2-8,10-11,20,23,25,27H,9,12-18H2,1H3.
What are the key properties of methyl 4-[3-[(1-benzylpiperidin-4-yl)methylamino]-3-hydroxypropyl]benzoate?
methyl 4-[3-[(1-benzylpiperidin-4-yl)methylamino]-3-hydroxypropyl]benzoate has a molecular weight of 396.53 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(1-benzylpiperidin-4-yl)methylamino]-3-hydroxypropyl]benzoate is sourced from PubChem (CID 162356120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).