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Chemical ID: 7281331
Chemical ID:
7281331
Name [?]:
N-(4-bromophenyl)-2-[(4-methoxyphenyl)carbamoylmethyl-methyl-amino]-propanamide
SMILES [?]:
CC(C(=O)Nc1ccc(cc1)Br)N(C)CC(=O)Nc2ccc(cc2)OC
InChi [?]:
InChI=1/C19H22BrN3O3/c1-13(19(25)22-16-6-4-14(20)5-7-16)23(2)12-18(24)21-15-8-10-17(26-3)11-9-15/h4-11,13H,12H2,1-3H3,(H,21,24)(H,22,25)
InChi Info:
AuxInfo=1/1/N:1,14,26,8,10,7,11,20,24,21,23,15,2,9,19,6,22,16,3,12,18,5,13,17,4,25/E:(4,5)(6,7)(8,9)(10,11)/rA:26cCCCONCCCCCCBrNCCCONCCCCCCOC/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s9;s2;s13;s13;s15;d16;s16;s18;s19;d20;s21;d22;d19s23;s22;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H22BrN3O3 |
All Atoms: | 48 |
Heavy Atoms: | 26 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.41405 |
Area: | 597.797 |
Solvation: | -5.53086 |
Coulombic: | -52.7866 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 420.3 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.78 |
LogP (Chemaxon): | 3.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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