N-benzyl-2-chloro-N-[(3R)-3-hydroxy-4-methoxy-2-phenylbutyl]acetamide

C20H24ClNO3 — CID 67123181

IUPACN-benzyl-2-chloro-N-[(3R)-3-hydroxy-4-methoxy-2-phenylbutyl]acetamide
SMILESCOC[C@H](O)C(CN(Cc1ccccc1)C(=O)CCl)c1ccccc1
InChIInChI=1S/C20H24ClNO3/c1-25-15-19(23)18(17-10-6-3-7-11-17)14-22(20(24)12-21)13-16-8-4-2-5-9-16/h2-11,18-19,23H,12-15H2,1H3/t18?,19-/m0/s1
InChIKeyVIBICEWTQBNRBX-GGYWPGCISA-N
MW361.87 g/mol
LogP3.05
Rot. Bonds9

About N-benzyl-2-chloro-N-[(3R)-3-hydroxy-4-methoxy-2-phenylbutyl]acetamide

N-benzyl-2-chloro-N-[(3R)-3-hydroxy-4-methoxy-2-phenylbutyl]acetamide (PubChem CID 67123181) has the molecular formula C20H24ClNO3 and a molecular weight of 361.87 g/mol. Its IUPAC name is N-benzyl-2-chloro-N-[(3R)-3-hydroxy-4-methoxy-2-phenylbutyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-chloro-N-[(3R)-3-hydroxy-4-methoxy-2-phenylbutyl]acetamide
PubChem CID67123181
Molecular FormulaC20H24ClNO3
Molecular Weight361.87 g/mol
Exact Mass361.14
IUPAC NameN-benzyl-2-chloro-N-[(3R)-3-hydroxy-4-methoxy-2-phenylbutyl]acetamide
SMILESCOC[C@H](O)C(CN(Cc1ccccc1)C(=O)CCl)c1ccccc1
InChIInChI=1S/C20H24ClNO3/c1-25-15-19(23)18(17-10-6-3-7-11-17)14-22(20(24)12-21)13-16-8-4-2-5-9-16/h2-11,18-19,23H,12-15H2,1H3/t18?,19-/m0/s1
InChIKeyVIBICEWTQBNRBX-GGYWPGCISA-N
XLogP3.05
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.87
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-chloro-N-[(3R)-3-hydroxy-4-methoxy-2-phenylbutyl]acetamide?
The IUPAC name of N-benzyl-2-chloro-N-[(3R)-3-hydroxy-4-methoxy-2-phenylbutyl]acetamide (CID 67123181) is N-benzyl-2-chloro-N-[(3R)-3-hydroxy-4-methoxy-2-phenylbutyl]acetamide.
What is the SMILES notation for N-benzyl-2-chloro-N-[(3R)-3-hydroxy-4-methoxy-2-phenylbutyl]acetamide?
The canonical SMILES for N-benzyl-2-chloro-N-[(3R)-3-hydroxy-4-methoxy-2-phenylbutyl]acetamide is COC[C@H](O)C(CN(Cc1ccccc1)C(=O)CCl)c1ccccc1.
What is the InChIKey of N-benzyl-2-chloro-N-[(3R)-3-hydroxy-4-methoxy-2-phenylbutyl]acetamide?
The InChIKey is VIBICEWTQBNRBX-GGYWPGCISA-N. The full InChI is InChI=1S/C20H24ClNO3/c1-25-15-19(23)18(17-10-6-3-7-11-17)14-22(20(24)12-21)13-16-8-4-2-5-9-16/h2-11,18-19,23H,12-15H2,1H3/t18?,19-/m0/s1.
What are the key properties of N-benzyl-2-chloro-N-[(3R)-3-hydroxy-4-methoxy-2-phenylbutyl]acetamide?
N-benzyl-2-chloro-N-[(3R)-3-hydroxy-4-methoxy-2-phenylbutyl]acetamide has a molecular weight of 361.87 g/mol, XLogP of 3.05, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-chloro-N-[(3R)-3-hydroxy-4-methoxy-2-phenylbutyl]acetamide is sourced from PubChem (CID 67123181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).