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Chemical ID: 5894567

CCOCCCNC(=O)c1cc(ccc1N2CCCC2)NC(=O)Nc3ccc(cc3)Cl

Chemical ID:

5894567

Name [?]:

5-[(4-chlorophenyl)carbamoylamino]-N-(3-ethoxypropyl)-2-pyrrolidin-1-yl-benzamide

SMILES [?]:

CCOCCCNC(=O)c1cc(ccc1N2CCCC2)NC(=O)Nc3ccc(cc3)Cl

InChi [?]:

InChI=1/C23H29ClN4O3/c1-2-31-15-5-12-25-22(29)20-16-19(10-11-21(20)28-13-3-4-14-28)27-23(30)26-18-8-6-17(24)7-9-18/h6-11,16H,2-5,12-15H2,1H3,(H,25,29)(H2,26,27,30)

InChi Info:

AuxInfo=1/1/N:1,2,18,19,5,27,29,26,30,13,14,6,17,20,4,11,28,25,12,10,15,8,22,31,7,24,21,16,9,23,3/E:(3,4)(6,7)(8,9)(13,14)/rA:31nCCOCCCNCOCCCCCCNCCCCNCONCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;s7;d8;s8;s10;d11;s12;d13;d10s14;s15;s16;s17;s18;s16s19;s12;s21;d22;s22;s24;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₉ClN₄O₃
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	12.5454
Area:	714.28
Solvation:	-5.31158
Coulombic:	-69.1574

Bond Count [?]

All:	33
Single:	25
Double:	8
Rotors:	12
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	444.954
H-Bond Donors:	3
H-Bond Acceptors:	7
XLogP:	3.82
LogP (Chemaxon):	3.74

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