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Chemical ID: 4598556

Chemical ID:

4598556

Name [?]:

2-diethylaminoethyl 2,2-diphenylpropanoate

SMILES [?]:

CCN(CC)CCOC(=O)C(C)(c1ccccc1)c2ccccc2

InChi [?]:

InChI=1/C21H27NO2/c1-4-22(5-2)16-17-24-20(23)21(3,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15H,4-5,16-17H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,5,12,2,4,16,22,15,17,21,23,14,18,20,24,6,7,13,19,9,11,3,10,8/E:(1,2)(4,5)(6,7)(8,9,10,11)(12,13,14,15)(18,19)/rA:24nCCNCCCCOCOCCCCCCCCCCCCCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;d9;s9;s11;s11;s13;d14;s15;d16;d13s17;s11;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₇NO₂
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	11.2101
Area:	540.973
Solvation:	-2.31424
Coulombic:	-28.4894

Bond Count [?]

All:	25
Single:	18
Double:	7
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	325.445
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	4.85
LogP (Chemaxon):	4.9

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value