4-[[(3S,4R)-4-[4-(2-methoxyethoxy)phenyl]piperidin-3-yl]methoxy]-N-propylbenzamide

C25H34N2O4 — CID 126676925

IUPAC4-[[(3S,4R)-4-[4-(2-methoxyethoxy)phenyl]piperidin-3-yl]methoxy]-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(OC[C@@H]2CNCC[C@H]2c2ccc(OCCOC)cc2)cc1
InChIInChI=1S/C25H34N2O4/c1-3-13-27-25(28)20-6-10-23(11-7-20)31-18-21-17-26-14-12-24(21)19-4-8-22(9-5-19)30-16-15-29-2/h4-11,21,24,26H,3,12-18H2,1-2H3,(H,27,28)/t21-,24-/m0/s1
InChIKeyCBHNXXQXGFVHIY-URXFXBBRSA-N
MW426.56 g/mol
LogP3.62
Rot. Bonds11

About 4-[[(3S,4R)-4-[4-(2-methoxyethoxy)phenyl]piperidin-3-yl]methoxy]-N-propylbenzamide

4-[[(3S,4R)-4-[4-(2-methoxyethoxy)phenyl]piperidin-3-yl]methoxy]-N-propylbenzamide (PubChem CID 126676925) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is 4-[[(3S,4R)-4-[4-(2-methoxyethoxy)phenyl]piperidin-3-yl]methoxy]-N-propylbenzamide.

Molecular Properties

Compound Name4-[[(3S,4R)-4-[4-(2-methoxyethoxy)phenyl]piperidin-3-yl]methoxy]-N-propylbenzamide
PubChem CID126676925
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC Name4-[[(3S,4R)-4-[4-(2-methoxyethoxy)phenyl]piperidin-3-yl]methoxy]-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(OC[C@@H]2CNCC[C@H]2c2ccc(OCCOC)cc2)cc1
InChIInChI=1S/C25H34N2O4/c1-3-13-27-25(28)20-6-10-23(11-7-20)31-18-21-17-26-14-12-24(21)19-4-8-22(9-5-19)30-16-15-29-2/h4-11,21,24,26H,3,12-18H2,1-2H3,(H,27,28)/t21-,24-/m0/s1
InChIKeyCBHNXXQXGFVHIY-URXFXBBRSA-N
XLogP3.62
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[(3S,4R)-4-[4-[2-(4-fluorophenyl)ethoxy]phenyl]piperidin-3-yl]methoxy]-N-(3-methoxypropyl)benzamide
CID 126676938
4-[[(4R)-4-(4-butoxyphenyl)piperidin-3-yl]methoxy]benzamide
CID 145270513
N-butyl-4-[[(3S,4R)-4-[4-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]piperidin-3-yl]methoxy]benzamide
CID 126676935
4-butoxy-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
CID 119534630
2-[2-[4-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]phenoxy]ethoxy]acetic acid;hydrochloride
CID 168915271
4-pentoxy-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119453192
3-[(4-tert-butylphenoxy)methyl]-4-(4-fluorophenyl)piperidine
CID 19832107
(3S,4R)-3-[(4-tert-butylphenoxy)methyl]-4-(4-fluorophenyl)piperidine;hydrochloride
CID 67842104
N-ethyl-4-(2-methoxyethoxy)benzamide
CID 15943034
4-(3-methylbutoxy)-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 119536052
(3S,4R)-3-(phenoxymethyl)-4-phenylpiperidine
CID 131844495
4-(cyclohexylmethoxy)-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 119537467

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,4R)-4-[4-(2-methoxyethoxy)phenyl]piperidin-3-yl]methoxy]-N-propylbenzamide?
The IUPAC name of 4-[[(3S,4R)-4-[4-(2-methoxyethoxy)phenyl]piperidin-3-yl]methoxy]-N-propylbenzamide (CID 126676925) is 4-[[(3S,4R)-4-[4-(2-methoxyethoxy)phenyl]piperidin-3-yl]methoxy]-N-propylbenzamide.
What is the SMILES notation for 4-[[(3S,4R)-4-[4-(2-methoxyethoxy)phenyl]piperidin-3-yl]methoxy]-N-propylbenzamide?
The canonical SMILES for 4-[[(3S,4R)-4-[4-(2-methoxyethoxy)phenyl]piperidin-3-yl]methoxy]-N-propylbenzamide is CCCNC(=O)c1ccc(OC[C@@H]2CNCC[C@H]2c2ccc(OCCOC)cc2)cc1.
What is the InChIKey of 4-[[(3S,4R)-4-[4-(2-methoxyethoxy)phenyl]piperidin-3-yl]methoxy]-N-propylbenzamide?
The InChIKey is CBHNXXQXGFVHIY-URXFXBBRSA-N. The full InChI is InChI=1S/C25H34N2O4/c1-3-13-27-25(28)20-6-10-23(11-7-20)31-18-21-17-26-14-12-24(21)19-4-8-22(9-5-19)30-16-15-29-2/h4-11,21,24,26H,3,12-18H2,1-2H3,(H,27,28)/t21-,24-/m0/s1.
What are the key properties of 4-[[(3S,4R)-4-[4-(2-methoxyethoxy)phenyl]piperidin-3-yl]methoxy]-N-propylbenzamide?
4-[[(3S,4R)-4-[4-(2-methoxyethoxy)phenyl]piperidin-3-yl]methoxy]-N-propylbenzamide has a molecular weight of 426.56 g/mol, XLogP of 3.62, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,4R)-4-[4-(2-methoxyethoxy)phenyl]piperidin-3-yl]methoxy]-N-propylbenzamide is sourced from PubChem (CID 126676925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).