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Chemical ID: 7404887

c1ccc(cc1)CN2CCN(CC2)CC3=C(CC(CC3=O)c4ccccc4)N

Chemical ID:

7404887

Name [?]:

3-amino-2-[(4-benzylpiperazin-1-yl)methyl]-5-phenyl-cyclohex-2-en-1-one

SMILES [?]:

c1ccc(cc1)CN2CCN(CC2)CC3=C(CC(CC3=O)c4ccccc4)N

InChi [?]:

InChI=1/C24H29N3O/c25-23-15-21(20-9-5-2-6-10-20)16-24(28)22(23)18-27-13-11-26(12-14-27)17-19-7-3-1-4-8-19/h1-10,21H,11-18,25H2

InChi Info:

AuxInfo=1/0/N:1,25,2,6,24,26,3,5,23,27,9,13,10,12,17,19,7,14,4,22,18,15,16,20,28,8,11,21/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:28cCCCCCCCNCCNCCCCCCCCCOCCCCCCN/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s8s12;s11;s14;d15;s16;s17;s18;s15s19;d20;s18;s22;d23;s24;d25;d22s26;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₉N₃O
All Atoms:	57
Heavy Atoms:	28
Chiral Atoms:	1

ZAP Information [?]

Total:	11.9618
Area:	604.705
Solvation:	-3.15586
Coulombic:	-36.367

Bond Count [?]

All:	31
Single:	23
Double:	8
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	375.507
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	2.14
LogP (Chemaxon):	2.57

Name Annotations

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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