N-[[(4R)-4-benzylpyrrolidin-3-yl]methyl]-N-[(4-chlorophenyl)methyl]-2-phenoxybenzamide

C32H31ClN2O2 — CID 70849324

IUPACN-[[(4R)-4-benzylpyrrolidin-3-yl]methyl]-N-[(4-chlorophenyl)methyl]-2-phenoxybenzamide
SMILESO=C(c1ccccc1Oc1ccccc1)N(Cc1ccc(Cl)cc1)CC1CNC[C@@H]1Cc1ccccc1
InChIInChI=1S/C32H31ClN2O2/c33-28-17-15-25(16-18-28)22-35(23-27-21-34-20-26(27)19-24-9-3-1-4-10-24)32(36)30-13-7-8-14-31(30)37-29-11-5-2-6-12-29/h1-18,26-27,34H,19-23H2/t26-,27?/m0/s1
InChIKeyNYLGAYSHSVTRRZ-QBHOUYDASA-N
MW511.07 g/mol
LogP6.85
Rot. Bonds9

About N-[[(4R)-4-benzylpyrrolidin-3-yl]methyl]-N-[(4-chlorophenyl)methyl]-2-phenoxybenzamide

N-[[(4R)-4-benzylpyrrolidin-3-yl]methyl]-N-[(4-chlorophenyl)methyl]-2-phenoxybenzamide (PubChem CID 70849324) has the molecular formula C32H31ClN2O2 and a molecular weight of 511.07 g/mol. Its IUPAC name is N-[[(4R)-4-benzylpyrrolidin-3-yl]methyl]-N-[(4-chlorophenyl)methyl]-2-phenoxybenzamide.

Molecular Properties

Compound NameN-[[(4R)-4-benzylpyrrolidin-3-yl]methyl]-N-[(4-chlorophenyl)methyl]-2-phenoxybenzamide
PubChem CID70849324
Molecular FormulaC32H31ClN2O2
Molecular Weight511.07 g/mol
Exact Mass510.21
IUPAC NameN-[[(4R)-4-benzylpyrrolidin-3-yl]methyl]-N-[(4-chlorophenyl)methyl]-2-phenoxybenzamide
SMILESO=C(c1ccccc1Oc1ccccc1)N(Cc1ccc(Cl)cc1)CC1CNC[C@@H]1Cc1ccccc1
InChIInChI=1S/C32H31ClN2O2/c33-28-17-15-25(16-18-28)22-35(23-27-21-34-20-26(27)19-24-9-3-1-4-10-24)32(36)30-13-7-8-14-31(30)37-29-11-5-2-6-12-29/h1-18,26-27,34H,19-23H2/t26-,27?/m0/s1
InChIKeyNYLGAYSHSVTRRZ-QBHOUYDASA-N
XLogP6.85
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.07
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-N-[(4-chlorophenyl)methyl]-4-phenoxybenzamide
CID 11656423
N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-N-[(4-chlorophenyl)methyl]furan-2-carboxamide
CID 141147787
N-benzyl-N-methyl-2-phenoxybenzamide
CID 3401624
5-[benzyl-[(3-chloro-4-phenoxyphenyl)methyl]carbamoyl]benzene-1,2,4-tricarboxylic acid
CID 67768087
N-benzyl-N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-chlorobenzamide
CID 42701072
2-butoxy-N-[(4-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 19118857
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenoxybenzamide
CID 120945515
2-chloro-N-[(4-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 19118818
N-[[3-[[N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-chloroanilino]methyl]phenyl]methyl]acetamide
CID 11676994
N-benzyl-4-chloro-N-[[3-(4-chlorophenoxy)phenyl]methyl]benzamide
CID 3890451
N-benzyl-N-[2-[benzyl-[2-(2-phenoxyethoxy)benzoyl]amino]ethyl]-2-(2-phenoxyethoxy)benzamide
CID 4954876
N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-chloro-N-[[3-[(dimethylamino)methyl]phenyl]methyl]aniline
CID 11648037

Frequently Asked Questions

What is the IUPAC name of N-[[(4R)-4-benzylpyrrolidin-3-yl]methyl]-N-[(4-chlorophenyl)methyl]-2-phenoxybenzamide?
The IUPAC name of N-[[(4R)-4-benzylpyrrolidin-3-yl]methyl]-N-[(4-chlorophenyl)methyl]-2-phenoxybenzamide (CID 70849324) is N-[[(4R)-4-benzylpyrrolidin-3-yl]methyl]-N-[(4-chlorophenyl)methyl]-2-phenoxybenzamide.
What is the SMILES notation for N-[[(4R)-4-benzylpyrrolidin-3-yl]methyl]-N-[(4-chlorophenyl)methyl]-2-phenoxybenzamide?
The canonical SMILES for N-[[(4R)-4-benzylpyrrolidin-3-yl]methyl]-N-[(4-chlorophenyl)methyl]-2-phenoxybenzamide is O=C(c1ccccc1Oc1ccccc1)N(Cc1ccc(Cl)cc1)CC1CNC[C@@H]1Cc1ccccc1.
What is the InChIKey of N-[[(4R)-4-benzylpyrrolidin-3-yl]methyl]-N-[(4-chlorophenyl)methyl]-2-phenoxybenzamide?
The InChIKey is NYLGAYSHSVTRRZ-QBHOUYDASA-N. The full InChI is InChI=1S/C32H31ClN2O2/c33-28-17-15-25(16-18-28)22-35(23-27-21-34-20-26(27)19-24-9-3-1-4-10-24)32(36)30-13-7-8-14-31(30)37-29-11-5-2-6-12-29/h1-18,26-27,34H,19-23H2/t26-,27?/m0/s1.
What are the key properties of N-[[(4R)-4-benzylpyrrolidin-3-yl]methyl]-N-[(4-chlorophenyl)methyl]-2-phenoxybenzamide?
N-[[(4R)-4-benzylpyrrolidin-3-yl]methyl]-N-[(4-chlorophenyl)methyl]-2-phenoxybenzamide has a molecular weight of 511.07 g/mol, XLogP of 6.85, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4R)-4-benzylpyrrolidin-3-yl]methyl]-N-[(4-chlorophenyl)methyl]-2-phenoxybenzamide is sourced from PubChem (CID 70849324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).