N-butyl-4-[[(3S,4R)-4-[4-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]piperidin-3-yl]methoxy]benzamide

C29H39N3O4 — CID 126676935

IUPACN-butyl-4-[[(3S,4R)-4-[4-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]piperidin-3-yl]methoxy]benzamide
SMILESCCCCNC(=O)c1ccc(OC[C@@H]2CNCC[C@H]2c2ccc(OCCN3CCCC3=O)cc2)cc1
InChIInChI=1S/C29H39N3O4/c1-2-3-15-31-29(34)23-8-12-26(13-9-23)36-21-24-20-30-16-14-27(24)22-6-10-25(11-7-22)35-19-18-32-17-4-5-28(32)33/h6-13,24,27,30H,2-5,14-21H2,1H3,(H,31,34)/t24-,27-/m0/s1
InChIKeyHEBLFBUDGMKHAO-IGKIAQTJSA-N
MW493.65 g/mol
LogP3.99
Rot. Bonds12

About N-butyl-4-[[(3S,4R)-4-[4-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]piperidin-3-yl]methoxy]benzamide

N-butyl-4-[[(3S,4R)-4-[4-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]piperidin-3-yl]methoxy]benzamide (PubChem CID 126676935) has the molecular formula C29H39N3O4 and a molecular weight of 493.65 g/mol. Its IUPAC name is N-butyl-4-[[(3S,4R)-4-[4-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]piperidin-3-yl]methoxy]benzamide.

Molecular Properties

Compound NameN-butyl-4-[[(3S,4R)-4-[4-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]piperidin-3-yl]methoxy]benzamide
PubChem CID126676935
Molecular FormulaC29H39N3O4
Molecular Weight493.65 g/mol
Exact Mass493.29
IUPAC NameN-butyl-4-[[(3S,4R)-4-[4-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]piperidin-3-yl]methoxy]benzamide
SMILESCCCCNC(=O)c1ccc(OC[C@@H]2CNCC[C@H]2c2ccc(OCCN3CCCC3=O)cc2)cc1
InChIInChI=1S/C29H39N3O4/c1-2-3-15-31-29(34)23-8-12-26(13-9-23)36-21-24-20-30-16-14-27(24)22-6-10-25(11-7-22)35-19-18-32-17-4-5-28(32)33/h6-13,24,27,30H,2-5,14-21H2,1H3,(H,31,34)/t24-,27-/m0/s1
InChIKeyHEBLFBUDGMKHAO-IGKIAQTJSA-N
XLogP3.99
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 53.99
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-methoxyethoxy)phenyl]piperidin-3-yl]methoxy]-N-propylbenzamide
CID 126676925
4-[[(4R)-4-(4-butoxyphenyl)piperidin-3-yl]methoxy]benzamide
CID 145270513
4-[[(3S,4R)-4-[4-[2-(4-fluorophenyl)ethoxy]phenyl]piperidin-3-yl]methoxy]-N-(3-methoxypropyl)benzamide
CID 126676938
4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzohydrazide
CID 55213254
4-butoxy-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
CID 119534630
4-pentoxy-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119453192
4-[(2-oxopyrrolidin-1-yl)methyl]-N-(4-phenoxybutyl)benzamide
CID 47013997
4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzoate
CID 7438087
N-butyl-4-propoxybenzamide
CID 17142951
N-(3-methoxypropyl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 32686719
6-methoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]naphthalene-2-carboxamide
CID 24949519
4-pentoxy-N-(piperidin-3-ylmethyl)benzamide
CID 119463502

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[[(3S,4R)-4-[4-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]piperidin-3-yl]methoxy]benzamide?
The IUPAC name of N-butyl-4-[[(3S,4R)-4-[4-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]piperidin-3-yl]methoxy]benzamide (CID 126676935) is N-butyl-4-[[(3S,4R)-4-[4-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]piperidin-3-yl]methoxy]benzamide.
What is the SMILES notation for N-butyl-4-[[(3S,4R)-4-[4-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]piperidin-3-yl]methoxy]benzamide?
The canonical SMILES for N-butyl-4-[[(3S,4R)-4-[4-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]piperidin-3-yl]methoxy]benzamide is CCCCNC(=O)c1ccc(OC[C@@H]2CNCC[C@H]2c2ccc(OCCN3CCCC3=O)cc2)cc1.
What is the InChIKey of N-butyl-4-[[(3S,4R)-4-[4-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]piperidin-3-yl]methoxy]benzamide?
The InChIKey is HEBLFBUDGMKHAO-IGKIAQTJSA-N. The full InChI is InChI=1S/C29H39N3O4/c1-2-3-15-31-29(34)23-8-12-26(13-9-23)36-21-24-20-30-16-14-27(24)22-6-10-25(11-7-22)35-19-18-32-17-4-5-28(32)33/h6-13,24,27,30H,2-5,14-21H2,1H3,(H,31,34)/t24-,27-/m0/s1.
What are the key properties of N-butyl-4-[[(3S,4R)-4-[4-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]piperidin-3-yl]methoxy]benzamide?
N-butyl-4-[[(3S,4R)-4-[4-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]piperidin-3-yl]methoxy]benzamide has a molecular weight of 493.65 g/mol, XLogP of 3.99, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[[(3S,4R)-4-[4-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]piperidin-3-yl]methoxy]benzamide is sourced from PubChem (CID 126676935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).