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Chemical ID: 4126571

CCCCOc1ccc(cc1C)C(=O)C2=C(C(=O)N(C2c3cccnc3)CCN(C)C)O

Chemical ID:

4126571

Name [?]:

4-(4-butoxy-3-methyl-benzoyl)-1-(2-dimethylaminoethyl)-3-hydroxy-5-(3-pyridyl)-5H-pyrrol-2-one

SMILES [?]:

CCCCOc1ccc(cc1C)C(=O)C2=C(C(=O)N(C2c3cccnc3)CCN(C)C)O

InChi [?]:

InChI=1/C25H31N3O4/c1-5-6-14-32-20-10-9-18(15-17(20)2)23(29)21-22(19-8-7-11-26-16-19)28(13-12-27(3)4)25(31)24(21)30/h7-11,15-16,22,30H,5-6,12-14H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,12,30,31,2,3,23,22,8,7,24,28,27,4,10,26,11,9,21,6,15,20,13,16,17,25,29,19,14,32,18,5/E:(3,4)/rA:32cCCCCOCCCCCCCCOCCCONCCCCCNCCCNCCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s9;d13;s13;d15;s16;d17;s17;s15s19;s20;s21;d22;s23;d24;d21s25;s19;s27;s28;s29;s29;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₁N₃O₄
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	11.5478
Area:	710.233
Solvation:	-6.20803
Coulombic:	-59.2047

Bond Count [?]

All:	34
Single:	25
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	437.531
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	3.29
LogP (Chemaxon):	-0.2

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value