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Chemical ID: 6716833

Chemical ID:

6716833

Name [?]:

ethyl 4-[2-(3,4,5,6-tetrahydro-2H-pyridin-1-yl)acetyl]aminobenzoate

SMILES [?]:

CCOC(=O)c1ccc(cc1)NC(=O)C[NH+]2CCCCC2

InChi [?]:

InChI=1/C16H22N2O3/c1-2-21-16(20)13-6-8-14(9-7-13)17-15(19)12-18-10-4-3-5-11-18/h6-9H,2-5,10-12H2,1H3,(H,17,19)/p+1

InChi Info:

AuxInfo=1/1/N:1,2,19,18,20,7,11,8,10,17,21,15,6,9,13,4,12,16,14,5,3/E:(4,5)(6,7)(8,9)(10,11)/rA:21nCCOCOCCCCCCNCOCN+CCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;s12;d13;s13;s15;s16;s17;s18;s19;s16s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₃N₂O₃₊
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	-19.5019
Area:	509.699
Solvation:	-32.2443
Coulombic:	-9.5859

Bond Count [?]

All:	22
Single:	17
Double:	5
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	291.366
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	2.02
LogP (Chemaxon):	1.85

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