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Chemical ID: 3861728

Chemical ID:

3861728

Name [?]:

N-cyclohexyl-3-methyl-8-(p-tolyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine

SMILES [?]:

Cc1ccc(cc1)c2c(n3cc(ccc3n2)C)NC4CCCCC4

InChi [?]:

InChI=1/C21H25N3/c1-15-8-11-17(12-9-15)20-21(22-18-6-4-3-5-7-18)24-14-16(2)10-13-19(24)23-20/h8-14,18,22H,3-7H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,17,22,21,23,20,24,3,7,13,4,6,14,11,2,12,5,19,15,8,9,18,16,10/E:(4,5)(6,7)(8,9)(11,12)/rA:24nCCCCCCCCCNCCCCCNCNCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;d11;s12;d13;s10s14;s8d15;s12;s9;s18;s19;s20;s21;s22;s19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₅N₃
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	11.5269
Area:	523.557
Solvation:	-1.56202
Coulombic:	-26.3105

Bond Count [?]

All:	27
Single:	20
Double:	7
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	319.443
H-Bond Donors:	1
H-Bond Acceptors:	1
XLogP:	5.49
LogP (Chemaxon):	5.46

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