2-chloro-4-[4-[1-[(2R)-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide

C27H35ClN2O4 — CID 155024329

IUPAC2-chloro-4-[4-[1-[(2R)-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(OCCCCC2CCN(C(=O)[C@](C)(O)c3ccccc3)CC2)cc1Cl
InChIInChI=1S/C27H35ClN2O4/c1-27(33,21-10-5-4-6-11-21)26(32)30-16-14-20(15-17-30)9-7-8-18-34-22-12-13-23(24(28)19-22)25(31)29(2)3/h4-6,10-13,19-20,33H,7-9,14-18H2,1-3H3/t27-/m1/s1
InChIKeyQPPKWESNPMVLFK-HHHXNRCGSA-N
MW487.04 g/mol
LogP4.74
Rot. Bonds9

About 2-chloro-4-[4-[1-[(2R)-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide

2-chloro-4-[4-[1-[(2R)-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide (PubChem CID 155024329) has the molecular formula C27H35ClN2O4 and a molecular weight of 487.04 g/mol. Its IUPAC name is 2-chloro-4-[4-[1-[(2R)-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-chloro-4-[4-[1-[(2R)-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide
PubChem CID155024329
Molecular FormulaC27H35ClN2O4
Molecular Weight487.04 g/mol
Exact Mass486.23
IUPAC Name2-chloro-4-[4-[1-[(2R)-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(OCCCCC2CCN(C(=O)[C@](C)(O)c3ccccc3)CC2)cc1Cl
InChIInChI=1S/C27H35ClN2O4/c1-27(33,21-10-5-4-6-11-21)26(32)30-16-14-20(15-17-30)9-7-8-18-34-22-12-13-23(24(28)19-22)25(31)29(2)3/h4-6,10-13,19-20,33H,7-9,14-18H2,1-3H3/t27-/m1/s1
InChIKeyQPPKWESNPMVLFK-HHHXNRCGSA-N
XLogP4.74
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.04
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N,N-dimethyl-4-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]butoxy]benzamide
CID 155039598
2-chloro-4-[2-fluoro-4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]butoxy]-N,N-dimethylbenzamide
CID 155040032
2-chloro-4-[(2R)-2-fluoro-4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]butoxy]-N,N-dimethylbenzamide
CID 155040033
2-chloro-N-ethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide
CID 154612862
2-chloro-N,N-dimethyl-4-[(4S)-4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]pentoxy]benzamide
CID 134427316
2-chloro-N,N-dimethyl-4-[4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]pentoxy]benzamide
CID 155040052
2-chloro-N,N-dimethyl-4-[4-[1-[4,4,4-trifluoro-3-(3-methoxyphenyl)butanoyl]piperidin-4-yl]butoxy]benzamide
CID 134434085
2-chloro-N,N-dimethyl-4-[[1-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]methyl]cyclopropyl]methoxy]benzamide
CID 134427287
2-chloro-N-cyclopropyl-4-[4-[1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide
CID 155024353
2-chloro-N,N-dimethyl-4-[3-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]methyl]cyclobutyl]oxybenzamide
CID 134427271
2-chloro-4-[4,4-difluoro-4-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide
CID 134427272
tert-butyl N-[1-[2-chloro-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzoyl]azetidin-3-yl]carbamate
CID 154612908

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-[1-[(2R)-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide?
The IUPAC name of 2-chloro-4-[4-[1-[(2R)-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide (CID 155024329) is 2-chloro-4-[4-[1-[(2R)-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-chloro-4-[4-[1-[(2R)-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide?
The canonical SMILES for 2-chloro-4-[4-[1-[(2R)-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(OCCCCC2CCN(C(=O)[C@](C)(O)c3ccccc3)CC2)cc1Cl.
What is the InChIKey of 2-chloro-4-[4-[1-[(2R)-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide?
The InChIKey is QPPKWESNPMVLFK-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H35ClN2O4/c1-27(33,21-10-5-4-6-11-21)26(32)30-16-14-20(15-17-30)9-7-8-18-34-22-12-13-23(24(28)19-22)25(31)29(2)3/h4-6,10-13,19-20,33H,7-9,14-18H2,1-3H3/t27-/m1/s1.
What are the key properties of 2-chloro-4-[4-[1-[(2R)-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide?
2-chloro-4-[4-[1-[(2R)-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide has a molecular weight of 487.04 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-[1-[(2R)-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide is sourced from PubChem (CID 155024329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).