Chemical ID: 5878013

CCCCCN(CC(=O)N1CCc2ccccc2C1C)C(=O)Nc3ccc(cc3)C(C)C
Chemical ID:
5878013
Name [?]:
3-(4-isopropylphenyl)-1-[(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)carbonylmethyl]-1-pentyl-urea
SMILES [?]:
CCCCCN(CC(=O)N1CCc2ccccc2C1C)C(=O)Nc3ccc(cc3)C(C)C
InChi [?]:
InChI=1/C27H37N3O2/c1-5-6-9-17-29(27(32)28-24-14-12-22(13-15-24)20(2)3)19-26(31)30-18-16-23-10-7-8-11-25(23)21(30)4/h7-8,10-15,20-21H,5-6,9,16-19H2,1-4H3,(H,28,32)
InChi Info:
AuxInfo=1/1/N:1,31,32,20,2,3,15,16,4,14,17,26,28,25,29,12,5,11,7,30,19,27,13,24,18,8,21,23,6,10,9,22/E:(2,3)(12,13)(14,15)/rA:32cCCCCCNCCONCCCCCCCCCCCONCCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s8;s10;s11;s12;s13;d14;s15;d16;d13s17;s10s18;s19;s6;d21;s21;s23;s24;d25;s26;d27;d24s28;s27;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H37N3O2
All Atoms:32
Heavy Atoms:32
Chiral Atoms:1
ZAP Information [?]
Total:14.3243
Area:710.932
Solvation:-3.44897
Coulombic:-49.437
Bond Count [?]
All:34
Single:26
Double:8
Rotors:11
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:435.602
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:5.78
LogP (Chemaxon):5.73

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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