Chemical ID: 5875149

CCCCN(C(C)c1nc2ccccc2c(=O)n1c3cccc(c3)C)C(=O)c4ccc(cc4)C
Chemical ID:
5875149
Name [?]:
N-butyl-4-methyl-N-[1-[3-(m-tolyl)-4-oxo-quinazolin-2-yl]ethyl]benzamide
SMILES [?]:
CCCCN(C(C)c1nc2ccccc2c(=O)n1c3cccc(c3)C)C(=O)c4ccc(cc4)C
InChi [?]:
InChI=1/C29H31N3O2/c1-5-6-18-31(28(33)23-16-14-20(2)15-17-23)22(4)27-30-26-13-8-7-12-25(26)29(34)32(27)24-11-9-10-21(3)19-24/h7-17,19,22H,5-6,18H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,34,25,7,2,3,13,12,21,22,20,14,11,30,32,29,33,4,24,31,23,6,28,19,15,10,8,26,16,9,5,18,27,17/E:(14,15)(16,17)/rA:34cCCCCNCCCNCCCCCCCONCCCCCCCCOCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s6;d8;s9;s10;d11;s12;d13;d10s14;s15;d16;s8s16;s18;s19;d20;s21;d22;d19s23;s23;s5;d26;s26;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H31N3O2
All Atoms:34
Heavy Atoms:34
Chiral Atoms:1
ZAP Information [?]
Total:14.1095
Area:675.058
Solvation:-2.76692
Coulombic:-43.9974
Bond Count [?]
All:37
Single:25
Double:12
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:453.575
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:6.42
LogP (Chemaxon):6.16

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