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Chemical ID: 5952682
Chemical ID:
5952682
Name [?]:
N-butyl-4-chloro-N-[[isobutyl-[(1-methylpyrrol-2-yl)methyl]carbamoyl]methyl]benzamide
SMILES [?]:
CCCCN(CC(=O)N(Cc1cccn1C)CC(C)C)C(=O)c2ccc(cc2)Cl
InChi [?]:
InChI=1/C23H32ClN3O2/c1-5-6-14-26(23(29)19-9-11-20(24)12-10-19)17-22(28)27(15-18(2)3)16-21-8-7-13-25(21)4/h7-13,18H,5-6,14-17H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,19,20,16,2,3,13,12,24,28,25,27,14,4,17,10,6,18,23,26,11,7,21,29,15,5,9,8,22/E:(2,3)(9,10)(11,12)/rA:29nCCCCNCCONCCCCCNCCCCCCOCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;d11;s12;d13;s11s14;s15;s9;s17;s18;s18;s5;d21;s21;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H32ClN3O2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.5555 |
Area: | 628.59 |
Solvation: | -3.1592 |
Coulombic: | -41.7491 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 417.972 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.75 |
LogP (Chemaxon): | 4.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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