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Chemical ID: 3941280

COc1ccccc1NC(=O)N2CCCC2C(=O)NC34CC5CC(C3)CC(C5)C4

Chemical ID:

3941280

Name [?]:

N'-(1-adamantyl)-N-(2-methoxyphenyl)-pyrrolidine-1,2-dicarboxamide

SMILES [?]:

COc1ccccc1NC(=O)N2CCCC2C(=O)NC34CC5CC(C3)CC(C5)C4

InChi [?]:

InChI=1/C23H31N3O3/c1-29-20-7-3-2-5-18(20)24-22(28)26-8-4-6-19(26)21(27)25-23-12-15-9-16(13-23)11-17(10-15)14-23/h2-3,5,7,15-17,19H,4,6,8-14H2,1H3,(H,24,28)(H,25,27)

InChi Info:

AuxInfo=1/1/N:1,6,5,14,7,15,4,13,23,26,28,25,21,29,24,22,27,8,16,3,17,10,20,9,19,12,18,11,2/E:(9,10,11)(12,13,14)(15,16,17)/rA:29cCOCCCCCCNCONCCCCCONCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;s14;s12s15;s16;d17;s17;s19;s20;s21;s22;s23;s20s24;s24;s26;s22s27;s20s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₃₁N₃O₃
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	10.4731
Area:	585.867
Solvation:	-4.17363
Coulombic:	-59.5858

Bond Count [?]

All:	33
Single:	28
Double:	5
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	397.511
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	3.63
LogP (Chemaxon):	2.5

Name Annotations

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

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