Chemical ID: 6002146

CCCCOc1ccc(cc1)C(=O)N(CCC(C)C)CC(=O)Nc2cc(on2)C
Chemical ID:
6002146
Name [?]:
4-butoxy-N-isopentyl-N-[(5-methylisoxazol-3-yl)carbamoylmethyl]benzamide
SMILES [?]:
CCCCOc1ccc(cc1)C(=O)N(CCC(C)C)CC(=O)Nc2cc(on2)C
InChi [?]:
InChI=1/C22H31N3O4/c1-5-6-13-28-19-9-7-18(8-10-19)22(27)25(12-11-16(2)3)15-21(26)23-20-14-17(4)29-24-20/h7-10,14,16H,5-6,11-13,15H2,1-4H3,(H,23,24,26)
InChi Info:
AuxInfo=1/1/N:1,18,19,29,2,3,8,10,7,11,16,15,4,25,20,17,26,9,6,24,21,12,23,28,14,22,13,5,27/E:(2,3)(7,8)(9,10)/rA:29nCCCCOCCCCCCCONCCCCCCCONCCCONC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s15;s16;s17;s17;s14;s20;d21;s21;s23;s24;d25;s26;d24s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H31N3O4
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:11.8041
Area:675.222
Solvation:-5.07648
Coulombic:-49.894
Bond Count [?]
All:30
Single:23
Double:7
Rotors:13
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:401.499
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.71
LogP (Chemaxon):3.98

Name Annotations

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

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

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

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

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

Chemical MixSourceExternal IDDescriptorValue