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Chemical ID: 3939075

Chemical ID:

3939075

Name [?]:

3-(9-allyl-9-azabicyclo[3.3.1]non-7-yl)-1-(2-methoxyphenyl)-urea

SMILES [?]:

COc1ccccc1NC(=O)NC2CC3CCCC(C2)N3CC=C

InChi [?]:

InChI=1/C19H27N3O2/c1-3-11-22-15-7-6-8-16(22)13-14(12-15)20-19(23)21-17-9-4-5-10-18(17)24-2/h3-5,9-10,14-16H,1,6-8,11-13H2,2H3,(H2,20,21,23)

InChi Info:

AuxInfo=1/1/N:24,1,23,6,5,17,16,18,7,4,22,14,20,13,15,19,8,3,10,12,9,21,11,2/E:(7,8)(12,13)(15,16)/rA:24cCOCCCCCCNCONCCCCCCCCNCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;s14;s15;s16;s17;s18;s13s19;s15s19;s21;s22;d23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₇N₃O₂
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	2

ZAP Information [?]

Total:	10.4964
Area:	540.663
Solvation:	-3.02015
Coulombic:	-49.3644

Bond Count [?]

All:	26
Single:	21
Double:	5
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	329.437
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	2.78
LogP (Chemaxon):	2.67

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