ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5553406

Chemical ID:

5553406

Name [?]:

3-(benzyl-methyl-amino)-N-(2,5-dimethylphenyl)-propanamide

SMILES [?]:

Cc1ccc(c(c1)NC(=O)CCN(C)Cc2ccccc2)C

InChi [?]:

InChI=1/C19H24N2O/c1-15-9-10-16(2)18(13-15)20-19(22)11-12-21(3)14-17-7-5-4-6-8-17/h4-10,13H,11-12,14H2,1-3H3,(H,20,22)

InChi Info:

AuxInfo=1/1/N:1,22,14,19,18,20,17,21,3,4,11,12,7,15,2,5,16,6,9,8,13,10/E:(5,6)(7,8)/rA:22cCCCCCCCNCOCCNCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;s13;s13;s15;s16;d17;s18;d19;d16s20;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₄N₂O
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	1

ZAP Information [?]

Total:	10.7761
Area:	531.122
Solvation:	-2.50191
Coulombic:	-26.9923

Bond Count [?]

All:	23
Single:	16
Double:	7
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	296.407
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.33
LogP (Chemaxon):	3.48

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value