ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6594852

Chemical ID:

6594852

Name [?]:

(4-methyl-1-piperidyl)carbonylmethyl 4-dimethylaminobenzoate

SMILES [?]:

CC1CCN(CC1)C(=O)COC(=O)c2ccc(cc2)N(C)C

InChi [?]:

InChI=1/C17H24N2O3/c1-13-8-10-19(11-9-13)16(20)12-22-17(21)14-4-6-15(7-5-14)18(2)3/h4-7,13H,8-12H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,21,22,15,19,16,18,3,7,4,6,10,2,14,17,8,12,20,5,9,13,11/E:(2,3)(4,5)(6,7)(8,9)(10,11)/rA:22nCCCCNCCCOCOCOCCCCCCNCC/rB:s1;s2;s3;s4;s5;s2s6;s5;d8;s8;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s17;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₄N₂O₃
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	9.94719
Area:	529.381
Solvation:	-3.28735
Coulombic:	-43.0592

Bond Count [?]

All:	23
Single:	18
Double:	5
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	304.384
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	2.85
LogP (Chemaxon):	2.08

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