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Chemical ID: 4312617

Chemical ID:

4312617

Name [?]:

3-(1-adamantyl)-1-(3-diethylaminopropyl)urea

SMILES [?]:

CCN(CC)CCCNC(=O)NC12CC3CC(C1)CC(C3)C2

InChi [?]:

InChI=1/C18H33N3O/c1-3-21(4-2)7-5-6-19-17(22)20-18-11-14-8-15(12-18)10-16(9-14)13-18/h14-16H,3-13H2,1-2H3,(H2,19,20,22)

InChi Info:

AuxInfo=1/1/N:1,5,2,4,7,8,6,16,19,21,18,14,22,17,15,20,10,13,9,12,3,11/E:(1,2)(3,4)(8,9,10)(11,12,13)(14,15,16)/rA:22nCCNCCCCCNCONCCCCCCCCCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s10;s12;s13;s14;s15;s16;s13s17;s17;s19;s15s20;s13s20;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₃₃N₃O
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	11.4286
Area:	526.407
Solvation:	-1.73161
Coulombic:	-40.8819

Bond Count [?]

All:	24
Single:	23
Double:	1
Rotors:	9
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	307.474
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	3.29
LogP (Chemaxon):	1.52

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value