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Chemical ID: 5872555
Chemical ID:
5872555
Name [?]:
2-(1-butylaminoethyl)-3-(3,4-dimethylphenyl)-quinazolin-4-one
SMILES [?]:
CCCCNC(C)c1nc2ccccc2c(=O)n1c3ccc(c(c3)C)C
InChi [?]:
InChI=1/C22H27N3O/c1-5-6-13-23-17(4)21-24-20-10-8-7-9-19(20)22(26)25(21)18-12-11-15(2)16(3)14-18/h7-12,14,17,23H,5-6,13H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,26,25,7,2,3,13,12,14,11,21,20,4,24,22,23,6,19,15,10,8,16,5,9,18,17/rA:26cCCCCNCCCNCCCCCCCONCCCCCCCC/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H27N3O |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.4291 |
Area: | 583.481 |
Solvation: | -2.15794 |
Coulombic: | -33.477 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 349.469 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.68 |
LogP (Chemaxon): | 4.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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