ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6652415

CCOc1ccc(cc1)C=NNC(=O)C(=O)Nc2ccccc2C(=O)N3CCOCC3

Chemical ID:

6652415

Name [?]:

N-[(4-ethoxyphenyl)methyleneamino]-N'-(2-morpholinocarbonylphenyl)-oxamide

SMILES [?]:

CCOc1ccc(cc1)C=NNC(=O)C(=O)Nc2ccccc2C(=O)N3CCOCC3

InChi [?]:

InChI=1/C22H24N4O5/c1-2-31-17-9-7-16(8-10-17)15-23-25-21(28)20(27)24-19-6-4-3-5-18(19)22(29)26-11-13-30-14-12-26/h3-10,15H,2,11-14H2,1H3,(H,24,27)(H,25,28)

InChi Info:

AuxInfo=1/1/N:1,2,21,20,22,19,6,8,5,9,27,31,28,30,10,7,4,23,18,15,13,24,11,17,12,26,16,14,25,29,3/E:(7,8)(9,10)(11,12)(13,14)/rA:31nCCOCCCCCCCNNCOCONCCCCCCCONCCOCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;w10;s11;s12;d13;s13;d15;s15;s17;s18;d19;s20;d21;d18s22;s23;d24;s24;s26;s27;s28;s29;s26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₄N₄O₅
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	10.1745
Area:	661.81
Solvation:	-6.37073
Coulombic:	-76.3768

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	424.45
H-Bond Donors:	2
H-Bond Acceptors:	9
XLogP:	2.94
LogP (Chemaxon):	2.52

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