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Chemical ID: 7098038

CC(=O)NC(Cc1ccc(c(c1)OC)OC)C(=O)NC2CCN(CC2)C(=O)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

7098038

Name [?]:

2-acetamido-3-(3,4-dimethoxyphenyl)-N-[1-(4-nitrobenzoyl)-4-piperidyl]-propanamide

SMILES [?]:

CC(=O)NC(Cc1ccc(c(c1)OC)OC)C(=O)NC2CCN(CC2)C(=O)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C25H30N4O7/c1-16(30)26-21(14-17-4-9-22(35-2)23(15-17)36-3)24(31)27-19-10-12-28(13-11-19)25(32)18-5-7-20(8-6-18)29(33)34/h4-9,15,19,21H,10-14H2,1-3H3,(H,26,30)(H,27,31)

InChi Info:

AuxInfo=1/1/N:1,16,14,8,29,33,30,32,9,21,25,22,24,6,12,2,7,28,20,31,5,10,11,17,26,4,19,23,34,3,18,27,35,36,15,13/E:(5,6)(7,8)(10,11)(12,13)(33,34)/CRV:29.5/rA:36cCCONCCCCCCCCOCOCCONCCCNCCCOCCCCCCN+OO-/rB:s1;d2;s2;s4;s5;s6;s7;d8;s9;d10;d7s11;s11;s13;s10;s15;s5;d17;s17;s19;s20;s21;s22;s23;s20s24;s23;d26;s26;s28;d29;s30;d31;d28s32;s31;d34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₀N₄O₇
All Atoms:	66
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	4.33519
Area:	748.668
Solvation:	-14.3815
Coulombic:	-81.3703

Bond Count [?]

All:	38
Single:	28
Double:	10
Rotors:	12
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	498.528
H-Bond Donors:	2
H-Bond Acceptors:	11
XLogP:	2.09
LogP (Chemaxon):	0.82

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