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Chemical ID: 5874465

c1ccc(cc1)COc2ccc(cc2)CN(CCCN3CCOCC3)C(=O)Nc4ccc(cc4Cl)Cl

Chemical ID:

5874465

Name [?]:

1-[(4-benzyloxyphenyl)methyl]-3-(2,4-dichlorophenyl)-1-(3-morpholinopropyl)urea

SMILES [?]:

c1ccc(cc1)COc2ccc(cc2)CN(CCCN3CCOCC3)C(=O)Nc4ccc(cc4Cl)Cl

InChi [?]:

InChI=1/C28H31Cl2N3O3/c29-24-9-12-27(26(30)19-24)31-28(34)33(14-4-13-32-15-17-35-18-16-32)20-22-7-10-25(11-8-22)36-21-23-5-2-1-3-6-23/h1-3,5-12,19H,4,13-18,20-21H2,(H,31,34)

InChi Info:

AuxInfo=1/1/N:1,2,6,18,3,5,11,13,31,10,14,30,19,17,21,25,22,24,33,15,7,12,4,32,9,34,29,26,36,35,28,20,16,27,23,8/E:(2,3)(5,6)(7,8)(10,11)(15,16)(17,18)/rA:36nCCCCCCCOCCCCCCCNCCCNCCOCCCONCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s20s24;s16;d26;s26;s28;s29;d30;s31;d32;d29s33;s34;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₁Cl₂N₃O₃
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	14.8903
Area:	805.82
Solvation:	-5.25517
Coulombic:	-54.3637

Bond Count [?]

All:	39
Single:	29
Double:	10
Rotors:	12
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	528.47
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.45
LogP (Chemaxon):	4.97

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value