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Chemical ID: 3861742

Chemical ID:

3861742

Name [?]:

N-cyclohexyl-8-(4-methoxyphenyl)-5-methyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine

SMILES [?]:

Cc1cccn2c1nc(c2NC3CCCCC3)c4ccc(cc4)OC

InChi [?]:

InChI=1/C21H25N3O/c1-15-7-6-14-24-20(15)23-19(16-10-12-18(25-2)13-11-16)21(24)22-17-8-4-3-5-9-17/h6-7,10-14,17,22H,3-5,8-9H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,25,15,14,16,4,3,13,17,19,23,20,22,5,2,18,12,21,9,7,10,11,8,6,24/E:(4,5)(8,9)(10,11)(12,13)/rA:25nCCCCCNCNCCNCCCCCCCCCCCCOC/rB:s1;d2;s3;d4;s5;s2s6;d7;s8;s6d9;s10;s11;s12;s13;s14;s15;s12s16;s9;s18;d19;s20;d21;d18s22;s21;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₅N₃O
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	10.6354
Area:	537.792
Solvation:	-2.80943
Coulombic:	-32.9369

Bond Count [?]

All:	28
Single:	21
Double:	7
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	335.443
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	4.97
LogP (Chemaxon):	4.74

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