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Chemical ID: 3939010

COc1ccc(cc1)NC(=O)NC2CC3CCCC(C2)N3C4CCCC4

Chemical ID:

3939010

Name [?]:

3-(9-cyclopentyl-9-azabicyclo[3.3.1]non-7-yl)-1-(4-methoxyphenyl)-urea

SMILES [?]:

COc1ccc(cc1)NC(=O)NC2CC3CCCC(C2)N3C4CCCC4

InChi [?]:

InChI=1/C21H31N3O2/c1-26-20-11-9-15(10-12-20)22-21(25)23-16-13-18-7-4-8-19(14-16)24(18)17-5-2-3-6-17/h9-12,16-19H,2-8,13-14H2,1H3,(H2,22,23,25)

InChi Info:

AuxInfo=1/1/N:1,24,25,17,23,26,16,18,5,7,4,8,14,20,6,13,22,15,19,3,10,9,12,21,11,2/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)/rA:26cCOCCCCCCNCONCCCCCCCCNCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;s14;s15;s16;s17;s18;s13s19;s15s19;s21;s22;s23;s24;s22s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₃₁N₃O₂
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	2

ZAP Information [?]

Total:	10.9902
Area:	567.768
Solvation:	-3.20403
Coulombic:	-47.0939

Bond Count [?]

All:	29
Single:	25
Double:	4
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	357.49
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	3.42
LogP (Chemaxon):	3.12

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