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Chemical ID: 5893140

CN(C)CCCNC(=O)c1cc(ccc1N2CCN(CC2)c3ccccc3OC)NC(=O)c4ccc(cc4)Br

Chemical ID:

5893140

Name [?]:

5-(4-bromobenzoyl)amino-N-(3-dimethylaminopropyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-benzamide

SMILES [?]:

CN(C)CCCNC(=O)c1cc(ccc1N2CCN(CC2)c3ccccc3OC)NC(=O)c4ccc(cc4)Br

InChi [?]:

InChI=1/C30H36BrN5O3/c1-34(2)16-6-15-32-30(38)25-21-24(33-29(37)22-9-11-23(31)12-10-22)13-14-26(25)35-17-19-36(20-18-35)27-7-4-5-8-28(27)39-3/h4-5,7-14,21H,6,15-20H2,1-3H3,(H,32,38)(H,33,37)

InChi Info:

AuxInfo=1/1/N:1,3,29,24,25,5,23,26,34,38,35,37,13,14,6,4,17,21,18,20,11,33,36,12,10,15,22,27,31,8,39,7,30,2,16,19,32,9,28/E:(1,2)(9,10)(11,12)(17,18)(19,20)/rA:39nCNCCCCNCOCCCCCCNCCNCCCCCCCCOCNCOCCCCCCBr/rB:s1;s2;s2;s4;s5;s6;s7;d8;s8;s10;d11;s12;d13;d10s14;s15;s16;s17;s18;s19;s16s20;s19;s22;d23;s24;d25;d22s26;s27;s28;s12;s30;d31;s31;s33;d34;s35;d36;d33s37;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₃₆BrN₅O₃
All Atoms:	39
Heavy Atoms:	39
Chiral Atoms:	0

ZAP Information [?]

Total:	14.2188
Area:	841.178
Solvation:	-6.81065
Coulombic:	-67.7512

Bond Count [?]

All:	42
Single:	31
Double:	11
Rotors:	12
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	594.543
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	5.34
LogP (Chemaxon):	4.79

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value