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Chemical ID: 4244230

Chemical ID:

4244230

Name [?]:

5-bromo-2-methoxy-N-[4-(1-piperidylmethyl)phenyl]-benzamide

SMILES [?]:

COc1ccc(cc1C(=O)Nc2ccc(cc2)CN3CCCCC3)Br

InChi [?]:

InChI=1/C20H23BrN2O2/c1-25-19-10-7-16(21)13-18(19)20(24)22-17-8-5-15(6-9-17)14-23-11-3-2-4-12-23/h5-10,13H,2-4,11-12,14H2,1H3,(H,22,24)

InChi Info:

AuxInfo=1/1/N:1,22,21,23,14,16,5,13,17,4,20,24,7,18,15,6,12,8,3,9,25,11,19,10,2/E:(3,4)(5,6)(8,9)(11,12)/rA:25nCOCCCCCCCONCCCCCCCNCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;s18;s19;s20;s21;s22;s19s23;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₃BrN₂O₂
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	9.83756
Area:	570.861
Solvation:	-4.43396
Coulombic:	-33.1398

Bond Count [?]

All:	27
Single:	20
Double:	7
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	403.313
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	4.32
LogP (Chemaxon):	4.25

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

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Chemical Mix	Source	External ID	Descriptor	Value