ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6304291

Chemical ID:

6304291

Name [?]:

N-cyclopentyl-4-[(4-ethylphenoxy)methyl]benzamide

SMILES [?]:

CCc1ccc(cc1)OCc2ccc(cc2)C(=O)NC3CCCC3

InChi [?]:

InChI=1/C21H25NO2/c1-2-16-9-13-20(14-10-16)24-15-17-7-11-18(12-8-17)21(23)22-19-5-3-4-6-19/h7-14,19H,2-6,15H2,1H3,(H,22,23)

InChi Info:

AuxInfo=1/1/N:1,2,22,23,21,24,12,16,4,8,13,15,5,7,10,3,11,14,20,6,17,19,18,9/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:24nCCCCCCCCOCCCCCCCCONCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;d12;s13;d14;d11s15;s14;d17;s17;s19;s20;s21;s22;s20s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₅NO₂
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	11.2524
Area:	572.712
Solvation:	-3.0654
Coulombic:	-32.4288

Bond Count [?]

All:	26
Single:	19
Double:	7
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	323.429
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.21
LogP (Chemaxon):	4.52

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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