N-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl]propanamide

C25H34ClN3O4 — CID 59778397

IUPACN-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl]propanamide
SMILESCCC(=O)Nc1ccc(O)cc1OC[C@@](C)(O)CNC1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H34ClN3O4/c1-3-24(31)28-22-9-8-21(30)14-23(22)33-17-25(2,32)16-27-20-10-12-29(13-11-20)15-18-4-6-19(26)7-5-18/h4-9,14,20,27,30,32H,3,10-13,15-17H2,1-2H3,(H,28,31)/t25-/m0/s1
InChIKeyLSIUCZKQRHNTPS-VWLOTQADSA-N
MW476.02 g/mol
LogP3.78
Rot. Bonds10

About N-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl]propanamide

N-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl]propanamide (PubChem CID 59778397) has the molecular formula C25H34ClN3O4 and a molecular weight of 476.02 g/mol. Its IUPAC name is N-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl]propanamide.

Molecular Properties

Compound NameN-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl]propanamide
PubChem CID59778397
Molecular FormulaC25H34ClN3O4
Molecular Weight476.02 g/mol
Exact Mass475.22
IUPAC NameN-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl]propanamide
SMILESCCC(=O)Nc1ccc(O)cc1OC[C@@](C)(O)CNC1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H34ClN3O4/c1-3-24(31)28-22-9-8-21(30)14-23(22)33-17-25(2,32)16-27-20-10-12-29(13-11-20)15-18-4-6-19(26)7-5-18/h4-9,14,20,27,30,32H,3,10-13,15-17H2,1-2H3,(H,28,31)/t25-/m0/s1
InChIKeyLSIUCZKQRHNTPS-VWLOTQADSA-N
XLogP3.78
TPSA94.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.02
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzoic acid;N-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl]acetamide
CID 15940251
N-[2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]propoxy]-4-hydroxyphenyl]propanamide
CID 71214805
N-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl]acetamide;furan-2-carboxylic acid
CID 15940252
N-[2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]phenyl]acetamide
CID 10138511
methyl 3-[5-chloro-2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]phenyl]propanoate
CID 68529883
N-[5-chloro-2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]propoxy]-4-hydroxyphenyl]propanamide
CID 71213581
2-[5-chloro-2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl]acetamide;sulfuric acid
CID 69045428
N-[2-[3-[[1-[(4-bromophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]phenyl]acetamide
CID 68795550
(E)-3-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-5-fluorophenyl]prop-2-enoic acid
CID 68526726
N-[4-chloro-2-[(2R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetamide
CID 67120191
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-(4-hydroxyphenyl)acetamide
CID 78822391
N-[2-[(2R)-3-[4-[(4-chlorophenyl)methyl]-2-oxopiperazin-1-yl]-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide
CID 25116462

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl]propanamide?
The IUPAC name of N-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl]propanamide (CID 59778397) is N-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl]propanamide.
What is the SMILES notation for N-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl]propanamide?
The canonical SMILES for N-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl]propanamide is CCC(=O)Nc1ccc(O)cc1OC[C@@](C)(O)CNC1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl]propanamide?
The InChIKey is LSIUCZKQRHNTPS-VWLOTQADSA-N. The full InChI is InChI=1S/C25H34ClN3O4/c1-3-24(31)28-22-9-8-21(30)14-23(22)33-17-25(2,32)16-27-20-10-12-29(13-11-20)15-18-4-6-19(26)7-5-18/h4-9,14,20,27,30,32H,3,10-13,15-17H2,1-2H3,(H,28,31)/t25-/m0/s1.
What are the key properties of N-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl]propanamide?
N-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl]propanamide has a molecular weight of 476.02 g/mol, XLogP of 3.78, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl]propanamide is sourced from PubChem (CID 59778397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).