ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6782621

Chemical ID:

6782621

Name [?]:

N-(benzo[1,3]dioxol-5-ylmethyl)-1-(3-ethoxypropyl)-5-oxo-pyrrolidine-3-carboxamide

SMILES [?]:

CCOCCCN1CC(CC1=O)C(=O)NCc2ccc3c(c2)OCO3

InChi [?]:

InChI=1/C18H24N2O5/c1-2-23-7-3-6-20-11-14(9-17(20)21)18(22)19-10-13-4-5-15-16(8-13)25-12-24-15/h4-5,8,14H,2-3,6-7,9-12H2,1H3,(H,19,22)

InChi Info:

AuxInfo=1/1/N:1,2,5,18,19,6,4,22,10,16,8,24,17,9,20,21,11,13,15,7,12,14,3,25,23/rA:25cCCOCCCNCCCCOCONCCCCCCCOCO/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s7s10;d11;s9;d13;s13;s15;s16;s17;d18;s19;d20;d17s21;s21;s23;s20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₄N₂O₅
All Atoms:	49
Heavy Atoms:	25
Chiral Atoms:	1

ZAP Information [?]

Total:	8.55256
Area:	598.203
Solvation:	-6.40251
Coulombic:	-58.6638

Bond Count [?]

All:	27
Single:	22
Double:	5
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	348.394
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	0.73
LogP (Chemaxon):	0.15

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

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Chemical Mix	Source	External ID	Descriptor	Value