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Chemical ID: 3939143

COc1ccc(cc1)CN2C3CCCC2CC(C3)NC(=O)Nc4ccccc4

Chemical ID:

3939143

Name [?]:

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

SMILES [?]:

COc1ccc(cc1)CN2C3CCCC2CC(C3)NC(=O)Nc4ccccc4

InChi [?]:

InChI=1/C23H29N3O2/c1-28-22-12-10-17(11-13-22)16-26-20-8-5-9-21(26)15-19(14-20)25-23(27)24-18-6-3-2-4-7-18/h2-4,6-7,10-13,19-21H,5,8-9,14-16H2,1H3,(H2,24,25,27)

InChi Info:

AuxInfo=1/1/N:1,26,25,27,13,24,28,12,14,5,7,4,8,18,16,9,6,23,17,11,15,3,20,22,19,10,21,2/E:(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(20,21)/rA:28cCOCCCCCCCNCCCCCCCCNCONCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;s13;s10s14;s15;s16;s11s17;s17;s19;d20;s20;s22;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₉N₃O₂
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	2

ZAP Information [?]

Total:	11.376
Area:	605.274
Solvation:	-3.75586
Coulombic:	-48.4483

Bond Count [?]

All:	31
Single:	24
Double:	7
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	379.495
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	3.88
LogP (Chemaxon):	3.71

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