ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5902748

CCNC(=O)N1CCN(CC1)c2ccc(cc2)NC(=O)Nc3cccc(c3)OC

Chemical ID:

5902748

Name [?]:

N-ethyl-4-[4-[(3-methoxyphenyl)carbamoylamino]phenyl]-piperazine-1-carboxamide

SMILES [?]:

CCNC(=O)N1CCN(CC1)c2ccc(cc2)NC(=O)Nc3cccc(c3)OC

InChi [?]:

InChI=1/C21H27N5O3/c1-3-22-21(28)26-13-11-25(12-14-26)18-9-7-16(8-10-18)23-20(27)24-17-5-4-6-19(15-17)29-2/h4-10,15H,3,11-14H2,1-2H3,(H,22,28)(H2,23,24,27)

InChi Info:

AuxInfo=1/1/N:1,29,2,24,23,25,14,16,13,17,8,10,7,11,27,15,22,12,26,19,4,3,18,21,9,6,20,5,28/E:(7,8)(9,10)(11,12)(13,14)/rA:29nCCNCONCCNCCCCCCCCNCONCCCCCCOC/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;s6s10;s9;s12;d13;s14;d15;d12s16;s15;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s26;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₇N₅O₃
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	11.1054
Area:	641.185
Solvation:	-4.92421
Coulombic:	-77.3522

Bond Count [?]

All:	31
Single:	23
Double:	8
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	397.471
H-Bond Donors:	3
H-Bond Acceptors:	8
XLogP:	2.1
LogP (Chemaxon):	2.94

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