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Chemical ID: 4186712

Chemical ID:

4186712

Name [?]:

N-(o-tolyl)-2-(2,3,3-trimethyl-1,4-dihydroisoquinolin-1-yl)-acetamide

SMILES [?]:

Cc1ccccc1NC(=O)CC2c3ccccc3CC(N2C)(C)C

InChi [?]:

InChI=1/C21H26N2O/c1-15-9-5-8-12-18(15)22-20(24)13-19-17-11-7-6-10-16(17)14-21(2,3)23(19)4/h5-12,19H,13-14H2,1-4H3,(H,22,24)

InChi Info:

AuxInfo=1/1/N:1,23,24,22,4,16,15,5,3,17,14,6,11,19,2,18,13,7,12,9,20,8,21,10/E:(2,3)/rA:24cCCCCCCCNCOCCCCCCCCCCNCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s18;s19;s12s20;s21;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₆N₂O
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	2

ZAP Information [?]

Total:	10.0539
Area:	516.132
Solvation:	-2.84935
Coulombic:	-26.1827

Bond Count [?]

All:	26
Single:	19
Double:	7
Rotors:	4
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	322.444
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.72
LogP (Chemaxon):	3.56

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value