ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 3944539

Chemical ID:

3944539

Name [?]:

N'-cyclopropyl-N-(p-tolyl)pyrrolidine-1,2-dicarboxamide

SMILES [?]:

Cc1ccc(cc1)NC(=O)N2CCCC2C(=O)NC3CC3

InChi [?]:

InChI=1/C16H21N3O2/c1-11-4-6-13(7-5-11)18-16(21)19-10-2-3-14(19)15(20)17-12-8-9-12/h4-7,12,14H,2-3,8-10H2,1H3,(H,17,20)(H,18,21)

InChi Info:

AuxInfo=1/1/N:1,13,14,3,7,4,6,20,21,12,2,19,5,15,16,9,18,8,11,17,10/E:(4,5)(6,7)(8,9)/rA:21cCCCCCCCNCONCCCCCONCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s12;s13;s11s14;s15;d16;s16;s18;s19;s19s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₁N₃O₂
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	1

ZAP Information [?]

Total:	9.03718
Area:	499.937
Solvation:	-3.46126
Coulombic:	-50.7749

Bond Count [?]

All:	23
Single:	18
Double:	5
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	287.357
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	1.82
LogP (Chemaxon):	1.9

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