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Chemical ID: 3865176

Chemical ID:

3865176

Name [?]:

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

SMILES [?]:

Cc1cccc2n1c(c(n2)c3ccc(cc3)OC)NCCC(C)C

InChi [?]:

InChI=1/C20H25N3O/c1-14(2)12-13-21-20-19(16-8-10-17(24-4)11-9-16)22-18-7-5-6-15(3)23(18)20/h5-11,14,21H,12-13H2,1-4H3

InChi Info:

AuxInfo=1/0/N:23,24,1,18,4,3,5,12,16,13,15,21,20,22,2,11,14,6,9,8,19,10,7,17/E:(1,2)(8,9)(10,11)/rA:24nCCCCCCNCCNCCCCCCOCNCCCCC/rB:s1;d2;s3;d4;s5;s2s6;s7;d8;d6s9;s9;s11;d12;s13;d14;d11s15;s14;s17;s8;s19;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₅N₃O
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	10.201
Area:	531.887
Solvation:	-3.09614
Coulombic:	-32.2936

Bond Count [?]

All:	26
Single:	19
Double:	7
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	323.432
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	5.09
LogP (Chemaxon):	4.24

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