4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-phenylbutanoyl]amino]propyl]benzamide

C22H29N3O2 — CID 139568810

IUPAC4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-phenylbutanoyl]amino]propyl]benzamide
SMILESC[C@H](CC(=O)NC[C@H](Cc1ccc(C(N)=O)cc1)N(C)C)c1ccccc1
InChIInChI=1S/C22H29N3O2/c1-16(18-7-5-4-6-8-18)13-21(26)24-15-20(25(2)3)14-17-9-11-19(12-10-17)22(23)27/h4-12,16,20H,13-15H2,1-3H3,(H2,23,27)(H,24,26)/t16-,20+/m1/s1
InChIKeyQEWDUALOZXLFFX-UZLBHIALSA-N
MW367.49 g/mol
LogP2.57
Rot. Bonds9

About 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-phenylbutanoyl]amino]propyl]benzamide

4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-phenylbutanoyl]amino]propyl]benzamide (PubChem CID 139568810) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-phenylbutanoyl]amino]propyl]benzamide.

Molecular Properties

Compound Name4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-phenylbutanoyl]amino]propyl]benzamide
PubChem CID139568810
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-phenylbutanoyl]amino]propyl]benzamide
SMILESC[C@H](CC(=O)NC[C@H](Cc1ccc(C(N)=O)cc1)N(C)C)c1ccccc1
InChIInChI=1S/C22H29N3O2/c1-16(18-7-5-4-6-8-18)13-21(26)24-15-20(25(2)3)14-17-9-11-19(12-10-17)22(23)27/h4-12,16,20H,13-15H2,1-3H3,(H2,23,27)(H,24,26)/t16-,20+/m1/s1
InChIKeyQEWDUALOZXLFFX-UZLBHIALSA-N
XLogP2.57
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(dimethylamino)-3-[[(3S)-3-phenylbutanoyl]amino]propyl]-3,5-dimethylbenzamide
CID 139568807
N-[3-(4-amino-3-hydroxyphenyl)-2-(dimethylamino)propyl]-3-phenylbutanamide
CID 175526217
4-[(2S)-3-amino-2-(dimethylamino)propyl]phenol;(3S)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-phenylbutanamide;(3S)-3-phenylbutanoic acid;sulfane
CID 167585340
3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3R)-4-methyl-3-phenylpentanoyl]amino]propyl]benzamide
CID 165405406
3-chloro-4-[2-(dimethylamino)-3-[(4-methyl-3-phenylpentanoyl)amino]propyl]benzamide
CID 175526077
4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-chlorophenol;(3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-phenylbutanamide;(3R)-3-phenylbutanoic acid
CID 167634059
(3S)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-phenylbutanamide
CID 166025605
[2-chloro-4-[2-(dimethylamino)-3-[[(3S)-3-phenylbutanoyl]amino]propyl]phenyl] acetate
CID 165405285
4-[2-(dimethylamino)-3-[(4-methyl-3-phenylpentanoyl)amino]propyl]-3,5-dimethylbenzamide
CID 174218367
N,N-dimethyl-4-[(3-phenylbutanoylamino)methyl]benzamide
CID 134039082
4-[(2S)-2-[benzyl(methyl)amino]-3-[[(3R)-3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide;4-[(2S)-2-[benzyl(methyl)amino]-3-[[(3S)-3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(4-methylphenyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(4-methylphenyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide;4-[(2S)-2-(methylamino)-3-[[(3S)-3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide;4-[(2S)-2-(methylamino)-3-[[(3R)-3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide
CID 167584972
N-[2-(dimethylamino)-3-phenylpropyl]-4-oxo-4-phenylbutanamide
CID 75844778

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-phenylbutanoyl]amino]propyl]benzamide?
The IUPAC name of 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-phenylbutanoyl]amino]propyl]benzamide (CID 139568810) is 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-phenylbutanoyl]amino]propyl]benzamide.
What is the SMILES notation for 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-phenylbutanoyl]amino]propyl]benzamide?
The canonical SMILES for 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-phenylbutanoyl]amino]propyl]benzamide is C[C@H](CC(=O)NC[C@H](Cc1ccc(C(N)=O)cc1)N(C)C)c1ccccc1.
What is the InChIKey of 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-phenylbutanoyl]amino]propyl]benzamide?
The InChIKey is QEWDUALOZXLFFX-UZLBHIALSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-16(18-7-5-4-6-8-18)13-21(26)24-15-20(25(2)3)14-17-9-11-19(12-10-17)22(23)27/h4-12,16,20H,13-15H2,1-3H3,(H2,23,27)(H,24,26)/t16-,20+/m1/s1.
What are the key properties of 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-phenylbutanoyl]amino]propyl]benzamide?
4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-phenylbutanoyl]amino]propyl]benzamide has a molecular weight of 367.49 g/mol, XLogP of 2.57, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-phenylbutanoyl]amino]propyl]benzamide is sourced from PubChem (CID 139568810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).