N-benzyl-4-(4-chlorophenyl)-4-hydroxy-2-(pyrrolidin-1-ylmethyl)butanamide

C22H27ClN2O2 — CID 3079180

IUPACN-benzyl-4-(4-chlorophenyl)-4-hydroxy-2-(pyrrolidin-1-ylmethyl)butanamide
SMILESO=C(NCc1ccccc1)C(CC(O)c1ccc(Cl)cc1)CN1CCCC1
InChIInChI=1S/C22H27ClN2O2/c23-20-10-8-18(9-11-20)21(26)14-19(16-25-12-4-5-13-25)22(27)24-15-17-6-2-1-3-7-17/h1-3,6-11,19,21,26H,4-5,12-16H2,(H,24,27)
InChIKeyBPXPBGADJORLMP-UHFFFAOYSA-N
MW386.92 g/mol
LogP3.79
Rot. Bonds8

About N-benzyl-4-(4-chlorophenyl)-4-hydroxy-2-(pyrrolidin-1-ylmethyl)butanamide

N-benzyl-4-(4-chlorophenyl)-4-hydroxy-2-(pyrrolidin-1-ylmethyl)butanamide (PubChem CID 3079180) has the molecular formula C22H27ClN2O2 and a molecular weight of 386.92 g/mol. Its IUPAC name is N-benzyl-4-(4-chlorophenyl)-4-hydroxy-2-(pyrrolidin-1-ylmethyl)butanamide.

Molecular Properties

Compound NameN-benzyl-4-(4-chlorophenyl)-4-hydroxy-2-(pyrrolidin-1-ylmethyl)butanamide
PubChem CID3079180
Molecular FormulaC22H27ClN2O2
Molecular Weight386.92 g/mol
Exact Mass386.18
IUPAC NameN-benzyl-4-(4-chlorophenyl)-4-hydroxy-2-(pyrrolidin-1-ylmethyl)butanamide
SMILESO=C(NCc1ccccc1)C(CC(O)c1ccc(Cl)cc1)CN1CCCC1
InChIInChI=1S/C22H27ClN2O2/c23-20-10-8-18(9-11-20)21(26)14-19(16-25-12-4-5-13-25)22(27)24-15-17-6-2-1-3-7-17/h1-3,6-11,19,21,26H,4-5,12-16H2,(H,24,27)
InChIKeyBPXPBGADJORLMP-UHFFFAOYSA-N
XLogP3.79
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.92
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3r)-3-Azanyl-4-(4-Chlorophenyl)-1-[(3s,4r)-3-(4-Chlorophenyl)-4-(Hydroxymethyl)pyrrolidin-1-Yl]butan-1-One
CID 75277371
(2~{s})-1-[(2~{r})-2-Azanyl-3-Cyclohexyl-Propanoyl]-~{n}-[[5-Chloranyl-2-(Hydroxymethyl)phenyl]methyl]pyrrolidine-2-Carboxamide
CID 129012067
(3r)-3-Amino-4-(4-Chlorophenyl)-1-[(3r,4s)-3-(4-Chlorophenyl)-4-(Hydroxymethyl)pyrrolidin-1-Yl]butan-1-One
CID 118717749
Caesalpinine A
CID 435881
(7R,12S,13R)-13-[(S)-hydroxy(phenyl)methyl]-7-phenyl-1,6,10-triazabicyclo[10.2.1]pentadecane-9,14-dione
CID 5458904
1-Pyrrolidinepropanamide, alpha-(2-(4-chlorophenyl)-2-hydroxyethyl)-, hydrate (2:1)
CID 3079181
Benzenebutanamide, alpha-((bis(2-methylpropyl)amino)methyl)-4-chloro-gamma-hydroxy-, hydrate
CID 3079182
1-Pyrrolidinepropanoic acid, alpha-(2-(4-chlorophenyl)-2-hydroxyethyl)-, hydrazide
CID 3079191
2-(4-chlorophenyl)-N-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]acetamide
CID 44270958
(7S,12S,13S)-13-[(R)-hydroxy(phenyl)methyl]-7-phenyl-1,6,10-triazabicyclo[10.2.1]pentadecane-9,14-dione
CID 162962957
4-chloro-N-(2-hydroxy-2-phenylethyl)benzamide
CID 2828911
3-Amino-4-(4-chlorophenyl)-1-[3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 177650904

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(4-chlorophenyl)-4-hydroxy-2-(pyrrolidin-1-ylmethyl)butanamide?
The IUPAC name of N-benzyl-4-(4-chlorophenyl)-4-hydroxy-2-(pyrrolidin-1-ylmethyl)butanamide (CID 3079180) is N-benzyl-4-(4-chlorophenyl)-4-hydroxy-2-(pyrrolidin-1-ylmethyl)butanamide.
What is the SMILES notation for N-benzyl-4-(4-chlorophenyl)-4-hydroxy-2-(pyrrolidin-1-ylmethyl)butanamide?
The canonical SMILES for N-benzyl-4-(4-chlorophenyl)-4-hydroxy-2-(pyrrolidin-1-ylmethyl)butanamide is O=C(NCc1ccccc1)C(CC(O)c1ccc(Cl)cc1)CN1CCCC1.
What is the InChIKey of N-benzyl-4-(4-chlorophenyl)-4-hydroxy-2-(pyrrolidin-1-ylmethyl)butanamide?
The InChIKey is BPXPBGADJORLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O2/c23-20-10-8-18(9-11-20)21(26)14-19(16-25-12-4-5-13-25)22(27)24-15-17-6-2-1-3-7-17/h1-3,6-11,19,21,26H,4-5,12-16H2,(H,24,27).
What are the key properties of N-benzyl-4-(4-chlorophenyl)-4-hydroxy-2-(pyrrolidin-1-ylmethyl)butanamide?
N-benzyl-4-(4-chlorophenyl)-4-hydroxy-2-(pyrrolidin-1-ylmethyl)butanamide has a molecular weight of 386.92 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(4-chlorophenyl)-4-hydroxy-2-(pyrrolidin-1-ylmethyl)butanamide is sourced from PubChem (CID 3079180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).