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Chemical ID: 3861715

Chemical ID:

3861715

Name [?]:

N-cyclohexyl-8-(4-methoxyphenyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine

SMILES [?]:

COc1ccc(cc1)c2c(n3ccccc3n2)NC4CCCCC4

InChi [?]:

InChI=1/C20H23N3O/c1-24-17-12-10-15(11-13-17)19-20(21-16-7-3-2-4-8-16)23-14-6-5-9-18(23)22-19/h5-6,9-14,16,21H,2-4,7-8H2,1H3

InChi Info:

AuxInfo=1/0/N:1,22,21,23,14,13,20,24,15,5,7,4,8,12,6,19,3,16,9,10,18,17,11,2/E:(3,4)(7,8)(10,11)(12,13)/rA:24nCOCCCCCCCCNCCCCCNNCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;d12;s13;d14;s11s15;s9d16;s10;s18;s19;s20;s21;s22;s19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₃N₃O
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	10.0531
Area:	516.292
Solvation:	-2.85419
Coulombic:	-32.86

Bond Count [?]

All:	27
Single:	20
Double:	7
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	321.416
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	4.82
LogP (Chemaxon):	4.27

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