Chemical ID: 3964585

CCC(C)N(C)C(=O)c1cc2ccccc2c(n1)c3ccccc3Cl
Chemical ID:
3964585
Name [?]:
1-(2-chlorophenyl)-N-methyl-N-sec-butyl-isoquinoline-3-carboxamide
SMILES [?]:
CCC(C)N(C)C(=O)c1cc2ccccc2c(n1)c3ccccc3Cl
InChi [?]:
InChI=1/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,4,6,2,13,14,21,22,12,15,20,23,10,3,11,16,19,24,9,17,7,25,18,5,8/rA:25cCCCCNCCOCCCCCCCCCNCCCCCCCl/rB:s1;s2;s3;s3;s5;s5;d7;s7;s9;d10;s11;d12;s13;d14;s11s15;d16;d9s17;s17;s19;d20;s21;d22;d19s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H21ClN2O
All Atoms:25
Heavy Atoms:25
Chiral Atoms:1
ZAP Information [?]
Total:11.6315
Area:534.766
Solvation:-1.73765
Coulombic:-27.8162
Bond Count [?]
All:27
Single:18
Double:9
Rotors:5
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:352.857
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:5.56
LogP (Chemaxon):5.11

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Descriptor Annotations

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