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Chemical ID: 5901684

CC(c1nc2ccccc2c(=O)n1CCOC)N(CCCCCCN)C(=O)C=Cc3ccccc3

Chemical ID:

5901684

Name [?]:

N-(6-aminohexyl)-N-[1-[3-(2-methoxyethyl)-4-oxo-quinazolin-2-yl]ethyl]-3-phenyl-prop-2-enamide

SMILES [?]:

CC(c1nc2ccccc2c(=O)n1CCOC)N(CCCCCCN)C(=O)C=Cc3ccccc3

InChi [?]:

InChI=1/C28H36N4O3/c1-22(27-30-25-15-9-8-14-24(25)28(34)32(27)20-21-35-2)31(19-11-4-3-10-18-29)26(33)17-16-23-12-6-5-7-13-23/h5-9,12-17,22H,3-4,10-11,18-21,29H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,17,22,21,33,32,34,8,7,23,20,31,35,9,6,29,28,24,19,14,15,2,30,10,5,26,3,11,25,4,18,13,27,12,16/E:(6,7)(12,13)/rA:35cCCCNCCCCCCCONCCOCNCCCCCCNCOCCCCCCCC/rB:s1;s2;d3;s4;s5;d6;s7;d8;d5s9;s10;d11;s3s11;s13;s14;s15;s16;s2;s18;s19;s20;s21;s22;s23;s24;s18;d26;s26;w28;s29;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₆N₄O₃
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	13.9892
Area:	732.943
Solvation:	-4.33438
Coulombic:	-63.0975

Bond Count [?]

All:	37
Single:	27
Double:	10
Rotors:	14
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	476.611
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	3.37
LogP (Chemaxon):	3.54

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