2-chloro-N-[(1S)-3-[[(2R)-2-cyclopropyl-2-(dimethylamino)ethyl]amino]-3-oxo-1-phenylpropyl]benzamide

C23H28ClN3O2 — CID 51962963

IUPAC2-chloro-N-[(1S)-3-[[(2R)-2-cyclopropyl-2-(dimethylamino)ethyl]amino]-3-oxo-1-phenylpropyl]benzamide
SMILESCN(C)[C@@H](CNC(=O)C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)C1CC1
InChIInChI=1S/C23H28ClN3O2/c1-27(2)21(17-12-13-17)15-25-22(28)14-20(16-8-4-3-5-9-16)26-23(29)18-10-6-7-11-19(18)24/h3-11,17,20-21H,12-15H2,1-2H3,(H,25,28)(H,26,29)/t20-,21-/m0/s1
InChIKeySUELYUQOFBYNSA-SFTDATJTSA-N
MW413.95 g/mol
LogP3.66
Rot. Bonds9

About 2-chloro-N-[(1S)-3-[[(2R)-2-cyclopropyl-2-(dimethylamino)ethyl]amino]-3-oxo-1-phenylpropyl]benzamide

2-chloro-N-[(1S)-3-[[(2R)-2-cyclopropyl-2-(dimethylamino)ethyl]amino]-3-oxo-1-phenylpropyl]benzamide (PubChem CID 51962963) has the molecular formula C23H28ClN3O2 and a molecular weight of 413.95 g/mol. Its IUPAC name is 2-chloro-N-[(1S)-3-[[(2R)-2-cyclopropyl-2-(dimethylamino)ethyl]amino]-3-oxo-1-phenylpropyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(1S)-3-[[(2R)-2-cyclopropyl-2-(dimethylamino)ethyl]amino]-3-oxo-1-phenylpropyl]benzamide
PubChem CID51962963
Molecular FormulaC23H28ClN3O2
Molecular Weight413.95 g/mol
Exact Mass413.19
IUPAC Name2-chloro-N-[(1S)-3-[[(2R)-2-cyclopropyl-2-(dimethylamino)ethyl]amino]-3-oxo-1-phenylpropyl]benzamide
SMILESCN(C)[C@@H](CNC(=O)C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)C1CC1
InChIInChI=1S/C23H28ClN3O2/c1-27(2)21(17-12-13-17)15-25-22(28)14-20(16-8-4-3-5-9-16)26-23(29)18-10-6-7-11-19(18)24/h3-11,17,20-21H,12-15H2,1-2H3,(H,25,28)(H,26,29)/t20-,21-/m0/s1
InChIKeySUELYUQOFBYNSA-SFTDATJTSA-N
XLogP3.66
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-chloro-N-[(1S)-3-[[(2R)-2-cyclopropyl-2-(dimethylamino)ethyl]amino]-3-oxo-1-phenylpropyl]benzamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1S)-3-[[(2R)-2-cyclopropyl-2-(dimethylamino)ethyl]amino]-3-oxo-1-phenylpropyl]benzamide?
The IUPAC name of 2-chloro-N-[(1S)-3-[[(2R)-2-cyclopropyl-2-(dimethylamino)ethyl]amino]-3-oxo-1-phenylpropyl]benzamide (CID 51962963) is 2-chloro-N-[(1S)-3-[[(2R)-2-cyclopropyl-2-(dimethylamino)ethyl]amino]-3-oxo-1-phenylpropyl]benzamide.
What is the SMILES notation for 2-chloro-N-[(1S)-3-[[(2R)-2-cyclopropyl-2-(dimethylamino)ethyl]amino]-3-oxo-1-phenylpropyl]benzamide?
The canonical SMILES for 2-chloro-N-[(1S)-3-[[(2R)-2-cyclopropyl-2-(dimethylamino)ethyl]amino]-3-oxo-1-phenylpropyl]benzamide is CN(C)[C@@H](CNC(=O)C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)C1CC1.
What is the InChIKey of 2-chloro-N-[(1S)-3-[[(2R)-2-cyclopropyl-2-(dimethylamino)ethyl]amino]-3-oxo-1-phenylpropyl]benzamide?
The InChIKey is SUELYUQOFBYNSA-SFTDATJTSA-N. The full InChI is InChI=1S/C23H28ClN3O2/c1-27(2)21(17-12-13-17)15-25-22(28)14-20(16-8-4-3-5-9-16)26-23(29)18-10-6-7-11-19(18)24/h3-11,17,20-21H,12-15H2,1-2H3,(H,25,28)(H,26,29)/t20-,21-/m0/s1.
What are the key properties of 2-chloro-N-[(1S)-3-[[(2R)-2-cyclopropyl-2-(dimethylamino)ethyl]amino]-3-oxo-1-phenylpropyl]benzamide?
2-chloro-N-[(1S)-3-[[(2R)-2-cyclopropyl-2-(dimethylamino)ethyl]amino]-3-oxo-1-phenylpropyl]benzamide has a molecular weight of 413.95 g/mol, XLogP of 3.66, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1S)-3-[[(2R)-2-cyclopropyl-2-(dimethylamino)ethyl]amino]-3-oxo-1-phenylpropyl]benzamide is sourced from PubChem (CID 51962963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).