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Chemical ID: 5874242

c1ccc(cc1)CN2CCN(CC2)C(=O)CCN(Cc3ccccc3)C(=O)Nc4ccc(cc4)[N+](=O)[O-]

Chemical ID:

5874242

Name [?]:

1-benzyl-1-[2-(4-benzylpiperazin-1-yl)carbonylethyl]-3-(4-nitrophenyl)-urea

SMILES [?]:

c1ccc(cc1)CN2CCN(CC2)C(=O)CCN(Cc3ccccc3)C(=O)Nc4ccc(cc4)[N+](=O)[O-]

InChi [?]:

InChI=1/C28H31N5O4/c34-27(31-19-17-30(18-20-31)21-23-7-3-1-4-8-23)15-16-32(22-24-9-5-2-6-10-24)28(35)29-25-11-13-26(14-12-25)33(36)37/h1-14H,15-22H2,(H,29,35)

InChi Info:

AuxInfo=1/1/N:1,23,2,6,22,24,3,5,21,25,30,34,31,33,16,17,9,13,10,12,7,19,4,20,29,32,14,26,28,8,11,18,35,15,27,36,37/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)(36,37)/CRV:33.5/rA:37nCCCCCCCNCCNCCCOCCNCCCCCCCCONCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s8s12;s11;d14;s14;s16;s17;s18;s19;s20;d21;s22;d23;d20s24;s18;d26;s26;s28;s29;d30;s31;d32;d29s33;s32;d35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₁N₅O₄
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	9.66175
Area:	779.364
Solvation:	-9.82234
Coulombic:	-64.0752

Bond Count [?]

All:	40
Single:	28
Double:	12
Rotors:	12
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	501.577
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	3.36
LogP (Chemaxon):	4.25

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value