Chemical ID: 5873217

CCC(C)C(C(=O)N1CCN(CC1)Cc2ccc3c(c2)OCO3)N
Chemical ID:
5873217
Name [?]:
2-amino-1-[4-(benzo[1,3]dioxol-5-ylmethyl)piperazin-1-yl]-3-methyl-pentan-1-one
SMILES [?]:
CCC(C)C(C(=O)N1CCN(CC1)Cc2ccc3c(c2)OCO3)N
InChi [?]:
InChI=1/C18H27N3O3/c1-3-13(2)17(19)18(22)21-8-6-20(7-9-21)11-14-4-5-15-16(10-14)24-12-23-15/h4-5,10,13,17H,3,6-9,11-12,19H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,4,2,16,17,10,12,9,13,20,14,22,3,15,18,19,5,6,24,11,8,7,23,21/E:(6,7)(8,9)/rA:24cCCCCCCONCCNCCCCCCCCCOCON/rB:s1;s2;s3;s3;s5;d6;s6;s8;s9;s10;s11;s8s12;s11;s14;s15;d16;s17;d18;d15s19;s19;s21;s18s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H27N3O3
All Atoms:24
Heavy Atoms:24
Chiral Atoms:2
ZAP Information [?]
Total:9.47543
Area:543.532
Solvation:-4.11287
Coulombic:-50.682
Bond Count [?]
All:26
Single:22
Double:4
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:333.425
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:1.61
LogP (Chemaxon):1.62

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Descriptor Annotations

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