Chemical ID: 6004884

CCCCCc1ccc(cc1)C(=O)N(CC=C)CC(=O)Nc2cc(on2)C
Chemical ID:
6004884
Name [?]:
N-allyl-N-[(5-methylisoxazol-3-yl)carbamoylmethyl]-4-pentyl-benzamide
SMILES [?]:
CCCCCc1ccc(cc1)C(=O)N(CC=C)CC(=O)Nc2cc(on2)C
InChi [?]:
InChI=1/C21H27N3O3/c1-4-6-7-8-17-9-11-18(12-10-17)21(26)24(13-5-2)15-20(25)22-19-14-16(3)27-23-19/h5,9-12,14H,2,4,6-8,13,15H2,1,3H3,(H,22,23,25)
InChi Info:
AuxInfo=1/1/N:1,17,27,2,16,3,4,5,7,11,8,10,15,23,18,24,6,9,22,19,12,21,26,14,20,13,25/E:(9,10)(11,12)/rA:27nCCCCCCCCCCCCONCCCCCONCCCONC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s15;d16;s14;s18;d19;s19;s21;s22;d23;s24;d22s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H27N3O3
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:12.075
Area:635.357
Solvation:-3.80889
Coulombic:-44.6178
Bond Count [?]
All:28
Single:20
Double:8
Rotors:12
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:369.457
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:4.81
LogP (Chemaxon):4.28

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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