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Chemical ID: 3939079

Chemical ID:

3939079

Name [?]:

3-(9-allyl-9-azabicyclo[3.3.1]non-7-yl)-1-(2,6-dimethylphenyl)-urea

SMILES [?]:

Cc1cccc(c1NC(=O)NC2CC3CCCC(C2)N3CC=C)C

InChi [?]:

InChI=1/C20H29N3O/c1-4-11-23-17-9-6-10-18(23)13-16(12-17)21-20(24)22-19-14(2)7-5-8-15(19)3/h4-5,7-8,16-18H,1,6,9-13H2,2-3H3,(H2,21,22,24)

InChi Info:

AuxInfo=1/1/N:23,1,24,22,4,16,3,5,15,17,21,13,19,2,6,12,14,18,7,9,11,8,20,10/E:(2,3)(7,8)(9,10)(12,13)(14,15)(17,18)/rA:24cCCCCCCCNCONCCCCCCCCNCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;s13;s14;s15;s16;s17;s12s18;s14s18;s20;s21;d22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₉N₃O
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	2

ZAP Information [?]

Total:	11.4241
Area:	544.473
Solvation:	-2.18772
Coulombic:	-41.5583

Bond Count [?]

All:	26
Single:	21
Double:	5
Rotors:	6
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	327.464
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	3.32
LogP (Chemaxon):	2.56

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value