Chemical ID: 5872555

CCCCNC(C)c1nc2ccccc2c(=O)n1c3ccc(c(c3)C)C
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

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Descriptor Annotations

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