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Chemical ID: 3938116

CCOc1ccc(cc1)NC(=O)NC2CC3CCC(C2)N3Cc4ccc(cc4)OC

Chemical ID:

3938116

Name [?]:

1-(4-ethoxyphenyl)-3-[8-[(4-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]oct-3-yl]-urea

SMILES [?]:

CCOc1ccc(cc1)NC(=O)NC2CC3CCC(C2)N3Cc4ccc(cc4)OC

InChi [?]:

InChI=1/C24H31N3O3/c1-3-30-23-12-6-18(7-13-23)25-24(28)26-19-14-20-8-9-21(15-19)27(20)16-17-4-10-22(29-2)11-5-17/h4-7,10-13,19-21H,3,8-9,14-16H2,1-2H3,(H2,25,26,28)

InChi Info:

AuxInfo=1/1/N:1,30,2,24,28,6,8,17,18,25,27,5,9,15,20,22,23,7,14,16,19,26,4,11,10,13,21,12,29,3/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(20,21)/rA:30cCCOCCCCCCNCONCCCCCCCNCCCCCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;s15;s16;s17;s18;s14s19;s16s19;s21;s22;s23;d24;s25;d26;d23s27;s26;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₃₁N₃O₃
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	2

ZAP Information [?]

Total:	11.3856
Area:	653.119
Solvation:	-4.94238
Coulombic:	-54.5618

Bond Count [?]

All:	33
Single:	26
Double:	7
Rotors:	9
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	409.521
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	3.85
LogP (Chemaxon):	3.4

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