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Chemical ID: 3938038

CCOc1ccc(cc1)NC(=O)NC2CC3CCCC(C2)N3Cc4ccccc4

Chemical ID:

3938038

Name [?]:

3-(9-benzyl-9-azabicyclo[3.3.1]non-7-yl)-1-(4-ethoxyphenyl)-urea

SMILES [?]:

CCOc1ccc(cc1)NC(=O)NC2CC3CCCC(C2)N3Cc4ccccc4

InChi [?]:

InChI=1/C24H31N3O2/c1-2-29-23-13-11-19(12-14-23)25-24(28)26-20-15-21-9-6-10-22(16-20)27(21)17-18-7-4-3-5-8-18/h3-5,7-8,11-14,20-22H,2,6,9-10,15-17H2,1H3,(H2,25,26,28)

InChi Info:

AuxInfo=1/1/N:1,2,27,26,28,18,25,29,17,19,6,8,5,9,15,21,23,24,7,14,16,20,4,11,10,13,22,12,3/E:(4,5)(7,8)(9,10)(11,12)(13,14)(15,16)(21,22)/rA:29cCCOCCCCCCNCONCCCCCCCCNCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;s15;s16;s17;s18;s19;s14s20;s16s20;s22;s23;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₃₁N₃O₂
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	2

ZAP Information [?]

Total:	12.2027
Area:	629.741
Solvation:	-3.54086
Coulombic:	-48.5343

Bond Count [?]

All:	32
Single:	25
Double:	7
Rotors:	8
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	393.522
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	4.3
LogP (Chemaxon):	4.05

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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