(2S)-N-benzyl-2-(4-chlorophenyl)-3-methylbutanamide

C18H20ClNO — CID 8713297

IUPAC(2S)-N-benzyl-2-(4-chlorophenyl)-3-methylbutanamide
SMILESCC(C)[C@H](C(=O)NCc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H20ClNO/c1-13(2)17(15-8-10-16(19)11-9-15)18(21)20-12-14-6-4-3-5-7-14/h3-11,13,17H,12H2,1-2H3,(H,20,21)/t17-/m0/s1
InChIKeyFPSXSRFSUOEGIX-KRWDZBQOSA-N
MW301.82 g/mol
LogP4.40
Rot. Bonds5

About (2S)-N-benzyl-2-(4-chlorophenyl)-3-methylbutanamide

(2S)-N-benzyl-2-(4-chlorophenyl)-3-methylbutanamide (PubChem CID 8713297) has the molecular formula C18H20ClNO and a molecular weight of 301.82 g/mol. Its IUPAC name is (2S)-N-benzyl-2-(4-chlorophenyl)-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-benzyl-2-(4-chlorophenyl)-3-methylbutanamide
PubChem CID8713297
Molecular FormulaC18H20ClNO
Molecular Weight301.82 g/mol
Exact Mass301.12
IUPAC Name(2S)-N-benzyl-2-(4-chlorophenyl)-3-methylbutanamide
SMILESCC(C)[C@H](C(=O)NCc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H20ClNO/c1-13(2)17(15-8-10-16(19)11-9-15)18(21)20-12-14-6-4-3-5-7-14/h3-11,13,17H,12H2,1-2H3,(H,20,21)/t17-/m0/s1
InChIKeyFPSXSRFSUOEGIX-KRWDZBQOSA-N
XLogP4.40
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-(4-chlorophenyl)-3-methylbutanamide?
The IUPAC name of (2S)-N-benzyl-2-(4-chlorophenyl)-3-methylbutanamide (CID 8713297) is (2S)-N-benzyl-2-(4-chlorophenyl)-3-methylbutanamide.
What is the SMILES notation for (2S)-N-benzyl-2-(4-chlorophenyl)-3-methylbutanamide?
The canonical SMILES for (2S)-N-benzyl-2-(4-chlorophenyl)-3-methylbutanamide is CC(C)[C@H](C(=O)NCc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-N-benzyl-2-(4-chlorophenyl)-3-methylbutanamide?
The InChIKey is FPSXSRFSUOEGIX-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H20ClNO/c1-13(2)17(15-8-10-16(19)11-9-15)18(21)20-12-14-6-4-3-5-7-14/h3-11,13,17H,12H2,1-2H3,(H,20,21)/t17-/m0/s1.
What are the key properties of (2S)-N-benzyl-2-(4-chlorophenyl)-3-methylbutanamide?
(2S)-N-benzyl-2-(4-chlorophenyl)-3-methylbutanamide has a molecular weight of 301.82 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-2-(4-chlorophenyl)-3-methylbutanamide is sourced from PubChem (CID 8713297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).