Chemical ID: 5901654

CC(c1nc2ccccc2c(=O)n1CCOC)N(CCCCCCN)C(=O)c3cccc(c3)Br
Chemical ID:
5901654
Name [?]:
N-(6-aminohexyl)-3-bromo-N-[1-[3-(2-methoxyethyl)-4-oxo-quinazolin-2-yl]ethyl]benzamide
SMILES [?]:
CC(c1nc2ccccc2c(=O)n1CCOC)N(CCCCCCN)C(=O)c3cccc(c3)Br
InChi [?]:
InChI=1/C26H33BrN4O3/c1-19(24-29-23-13-6-5-12-22(23)26(33)31(24)16-17-34-2)30(15-8-4-3-7-14-28)25(32)20-10-9-11-21(27)18-20/h5-6,9-13,18-19H,3-4,7-8,14-17,28H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,17,22,21,8,7,23,20,30,29,31,9,6,24,19,14,15,33,2,28,32,10,5,3,26,11,34,25,4,18,13,27,12,16/rA:34cCCCNCCCCCCCONCCOCNCCCCCCNCOCCCCCCBr/rB:s1;s2;d3;s4;s5;d6;s7;d8;d5s9;s10;d11;s3s11;s13;s14;s15;s16;s2;s18;s19;s20;s21;s22;s23;s24;s18;d26;s26;s28;d29;s30;d31;d28s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H33BrN4O3
All Atoms:34
Heavy Atoms:34
Chiral Atoms:1
ZAP Information [?]
Total:13.5063
Area:695.99
Solvation:-3.8934
Coulombic:-63.4977
Bond Count [?]
All:36
Single:27
Double:9
Rotors:13
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:529.469
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:3.9
LogP (Chemaxon):3.74

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Descriptor Annotations

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