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Chemical ID: 5872552

Chemical ID:

5872552

Name [?]:

2-(1-butylaminopropyl)-3-(m-tolyl)quinazolin-4-one

SMILES [?]:

CCCCNC(CC)c1nc2ccccc2c(=O)n1c3cccc(c3)C

InChi [?]:

InChI=1/C22H27N3O/c1-4-6-14-23-19(5-2)21-24-20-13-8-7-12-18(20)22(26)25(21)17-11-9-10-16(3)15-17/h7-13,15,19,23H,4-6,14H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,8,26,2,7,3,14,13,22,23,21,15,12,4,25,24,20,16,6,11,9,17,5,10,19,18/rA:26cCCCCNCCCCNCCCCCCCONCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;s6;d9;s10;s11;d12;s13;d14;d11s15;s16;d17;s9s17;s19;s20;d21;s22;d23;d20s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₇N₃O
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	1

ZAP Information [?]

Total:	11.7322
Area:	547.581
Solvation:	-1.9573
Coulombic:	-34.0422

Bond Count [?]

All:	28
Single:	20
Double:	8
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	349.469
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	4.6
LogP (Chemaxon):	4.77

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value