Chemical ID: 5875823

CCCCN(C(C)c1nc2ccccc2c(=O)n1c3ccc(c(c3)C)C)C(=O)Nc4ccccc4C
Chemical ID:
5875823
Name [?]:
1-butyl-1-[1-[3-(3,4-dimethylphenyl)-4-oxo-quinazolin-2-yl]ethyl]-3-(o-tolyl)urea
SMILES [?]:
CCCCN(C(C)c1nc2ccccc2c(=O)n1c3ccc(c(c3)C)C)C(=O)Nc4ccccc4C
InChi [?]:
InChI=1/C30H34N4O2/c1-6-7-18-33(30(36)32-26-14-10-8-12-21(26)3)23(5)28-31-27-15-11-9-13-25(27)29(35)34(28)24-17-16-20(2)22(4)19-24/h8-17,19,23H,6-7,18H2,1-5H3,(H,32,36)
InChi Info:
AuxInfo=1/1/N:1,26,36,25,7,2,3,33,13,32,12,34,14,31,11,21,20,4,24,22,35,23,6,19,15,30,10,8,16,27,9,29,5,18,17,28/rA:36cCCCCNCCCNCCCCCCCONCCCCCCCCCONCCCCCCC/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;s22;s5;d27;s27;s29;s30;d31;s32;d33;d30s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C30H34N4O2
All Atoms:36
Heavy Atoms:36
Chiral Atoms:1
ZAP Information [?]
Total:13.8648
Area:666.278
Solvation:-2.79212
Coulombic:-55.6742
Bond Count [?]
All:39
Single:27
Double:12
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:482.617
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:6.14
LogP (Chemaxon):6.38

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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