4-[(2S)-3-[(3-chlorobenzoyl)amino]-2-(dimethylamino)propyl]-N,3,5-trimethylbenzamide

C22H28ClN3O2 — CID 139568835

IUPAC4-[(2S)-3-[(3-chlorobenzoyl)amino]-2-(dimethylamino)propyl]-N,3,5-trimethylbenzamide
SMILESCNC(=O)c1cc(C)c(C[C@@H](CNC(=O)c2cccc(Cl)c2)N(C)C)c(C)c1
InChIInChI=1S/C22H28ClN3O2/c1-14-9-17(21(27)24-3)10-15(2)20(14)12-19(26(4)5)13-25-22(28)16-7-6-8-18(23)11-16/h6-11,19H,12-13H2,1-5H3,(H,24,27)(H,25,28)/t19-/m0/s1
InChIKeyAVTCTHBSNSCAFZ-IBGZPJMESA-N
MW401.94 g/mol
LogP3.22
Rot. Bonds7

About 4-[(2S)-3-[(3-chlorobenzoyl)amino]-2-(dimethylamino)propyl]-N,3,5-trimethylbenzamide

4-[(2S)-3-[(3-chlorobenzoyl)amino]-2-(dimethylamino)propyl]-N,3,5-trimethylbenzamide (PubChem CID 139568835) has the molecular formula C22H28ClN3O2 and a molecular weight of 401.94 g/mol. Its IUPAC name is 4-[(2S)-3-[(3-chlorobenzoyl)amino]-2-(dimethylamino)propyl]-N,3,5-trimethylbenzamide.

Molecular Properties

Compound Name4-[(2S)-3-[(3-chlorobenzoyl)amino]-2-(dimethylamino)propyl]-N,3,5-trimethylbenzamide
PubChem CID139568835
Molecular FormulaC22H28ClN3O2
Molecular Weight401.94 g/mol
Exact Mass401.19
IUPAC Name4-[(2S)-3-[(3-chlorobenzoyl)amino]-2-(dimethylamino)propyl]-N,3,5-trimethylbenzamide
SMILESCNC(=O)c1cc(C)c(C[C@@H](CNC(=O)c2cccc(Cl)c2)N(C)C)c(C)c1
InChIInChI=1S/C22H28ClN3O2/c1-14-9-17(21(27)24-3)10-15(2)20(14)12-19(26(4)5)13-25-22(28)16-7-6-8-18(23)11-16/h6-11,19H,12-13H2,1-5H3,(H,24,27)(H,25,28)/t19-/m0/s1
InChIKeyAVTCTHBSNSCAFZ-IBGZPJMESA-N
XLogP3.22
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-[(3-chlorobenzoyl)amino]-2-(dimethylamino)propyl]-N,3,5-trimethylbenzamide?
The IUPAC name of 4-[(2S)-3-[(3-chlorobenzoyl)amino]-2-(dimethylamino)propyl]-N,3,5-trimethylbenzamide (CID 139568835) is 4-[(2S)-3-[(3-chlorobenzoyl)amino]-2-(dimethylamino)propyl]-N,3,5-trimethylbenzamide.
What is the SMILES notation for 4-[(2S)-3-[(3-chlorobenzoyl)amino]-2-(dimethylamino)propyl]-N,3,5-trimethylbenzamide?
The canonical SMILES for 4-[(2S)-3-[(3-chlorobenzoyl)amino]-2-(dimethylamino)propyl]-N,3,5-trimethylbenzamide is CNC(=O)c1cc(C)c(C[C@@H](CNC(=O)c2cccc(Cl)c2)N(C)C)c(C)c1.
What is the InChIKey of 4-[(2S)-3-[(3-chlorobenzoyl)amino]-2-(dimethylamino)propyl]-N,3,5-trimethylbenzamide?
The InChIKey is AVTCTHBSNSCAFZ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H28ClN3O2/c1-14-9-17(21(27)24-3)10-15(2)20(14)12-19(26(4)5)13-25-22(28)16-7-6-8-18(23)11-16/h6-11,19H,12-13H2,1-5H3,(H,24,27)(H,25,28)/t19-/m0/s1.
What are the key properties of 4-[(2S)-3-[(3-chlorobenzoyl)amino]-2-(dimethylamino)propyl]-N,3,5-trimethylbenzamide?
4-[(2S)-3-[(3-chlorobenzoyl)amino]-2-(dimethylamino)propyl]-N,3,5-trimethylbenzamide has a molecular weight of 401.94 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-[(3-chlorobenzoyl)amino]-2-(dimethylamino)propyl]-N,3,5-trimethylbenzamide is sourced from PubChem (CID 139568835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).