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Chemical ID: 4406317

COc1ccc(cc1)CNC(=O)C2CCN(CC2)C(=O)c3ccc(cc3Cl)Cl

Chemical ID:

4406317

Name [?]:

1-(2,4-dichlorobenzoyl)-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide

SMILES [?]:

COc1ccc(cc1)CNC(=O)C2CCN(CC2)C(=O)c3ccc(cc3Cl)Cl

InChi [?]:

InChI=1/C21H22Cl2N2O3/c1-28-17-5-2-14(3-6-17)13-24-20(26)15-8-10-25(11-9-15)21(27)18-7-4-16(22)12-19(18)23/h2-7,12,15H,8-11,13H2,1H3,(H,24,26)

InChi Info:

AuxInfo=1/1/N:1,5,7,23,4,8,22,14,18,15,17,25,9,6,13,24,3,21,26,11,19,28,27,10,16,12,20,2/E:(2,3)(5,6)(8,9)(10,11)/rA:28nCOCCCCCCCNCOCCCNCCCOCCCCCCClCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s11;s13;s14;s15;s16;s13s17;s16;d19;s19;s21;d22;s23;d24;d21s25;s26;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₂Cl₂N₂O₃
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	11.4255
Area:	647.574
Solvation:	-4.76382
Coulombic:	-46.0752

Bond Count [?]

All:	30
Single:	22
Double:	8
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	421.316
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.14
LogP (Chemaxon):	3.18

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value