3-[[1-[3-(3-butan-2-yl-5-chlorophenoxy)phenyl]-2-methylbutylidene]amino]-4-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;ethane;propanamide;2-propylguanidine

C46H62ClF3N6O3 — CID 143663379

IUPAC3-[[1-[3-(3-butan-2-yl-5-chlorophenoxy)phenyl]-2-methylbutylidene]amino]-4-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;ethane;propanamide;2-propylguanidine
SMILESCC.CCC(C)/C(=N\c1cc(C(=O)NCc2cccc(C(F)(F)F)c2)ccc1C)c1cccc(Oc2cc(Cl)cc(C(C)CC)c2)c1.CCC(N)=O.CCCN=C(N)N
InChIInChI=1S/C37H38ClF3N2O2.C4H11N3.C3H7NO.C2H6/c1-6-23(3)29-17-31(38)21-33(19-29)45-32-13-9-11-27(18-32)35(24(4)7-2)43-34-20-28(15-14-25(34)5)36(44)42-22-26-10-8-12-30(16-26)37(39,40)41;1-2-3-7-4(5)6;1-2-3(4)5;1-2/h8-21,23-24H,6-7,22H2,1-5H3,(H,42,44);2-3H2,1H3,(H4,5,6,7);2H2,1H3,(H2,4,5);1-2H3/b43-35+;;;
InChIKeyPPZGMDMLSHGPTB-ILWTXHFESA-N
MW839.49 g/mol
LogP11.65
Rot. Bonds14

About 3-[[1-[3-(3-butan-2-yl-5-chlorophenoxy)phenyl]-2-methylbutylidene]amino]-4-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;ethane;propanamide;2-propylguanidine

3-[[1-[3-(3-butan-2-yl-5-chlorophenoxy)phenyl]-2-methylbutylidene]amino]-4-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;ethane;propanamide;2-propylguanidine (PubChem CID 143663379) has the molecular formula C46H62ClF3N6O3 and a molecular weight of 839.49 g/mol. Its IUPAC name is 3-[[1-[3-(3-butan-2-yl-5-chlorophenoxy)phenyl]-2-methylbutylidene]amino]-4-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;ethane;propanamide;2-propylguanidine.

Molecular Properties

Compound Name3-[[1-[3-(3-butan-2-yl-5-chlorophenoxy)phenyl]-2-methylbutylidene]amino]-4-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;ethane;propanamide;2-propylguanidine
PubChem CID143663379
Molecular FormulaC46H62ClF3N6O3
Molecular Weight839.49 g/mol
Exact Mass838.45
IUPAC Name3-[[1-[3-(3-butan-2-yl-5-chlorophenoxy)phenyl]-2-methylbutylidene]amino]-4-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;ethane;propanamide;2-propylguanidine
SMILESCC.CCC(C)/C(=N\c1cc(C(=O)NCc2cccc(C(F)(F)F)c2)ccc1C)c1cccc(Oc2cc(Cl)cc(C(C)CC)c2)c1.CCC(N)=O.CCCN=C(N)N
InChIInChI=1S/C37H38ClF3N2O2.C4H11N3.C3H7NO.C2H6/c1-6-23(3)29-17-31(38)21-33(19-29)45-32-13-9-11-27(18-32)35(24(4)7-2)43-34-20-28(15-14-25(34)5)36(44)42-22-26-10-8-12-30(16-26)37(39,40)41;1-2-3-7-4(5)6;1-2-3(4)5;1-2/h8-21,23-24H,6-7,22H2,1-5H3,(H,42,44);2-3H2,1H3,(H4,5,6,7);2H2,1H3,(H2,4,5);1-2H3/b43-35+;;;
InChIKeyPPZGMDMLSHGPTB-ILWTXHFESA-N
XLogP11.65
TPSA158.18 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.49
LogP ≤ 511.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[3-(3-butan-2-yl-5-chlorophenoxy)phenyl]-2-methylbutylidene]amino]-4-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;ethane;propanamide;2-propylguanidine?
The IUPAC name of 3-[[1-[3-(3-butan-2-yl-5-chlorophenoxy)phenyl]-2-methylbutylidene]amino]-4-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;ethane;propanamide;2-propylguanidine (CID 143663379) is 3-[[1-[3-(3-butan-2-yl-5-chlorophenoxy)phenyl]-2-methylbutylidene]amino]-4-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;ethane;propanamide;2-propylguanidine.
What is the SMILES notation for 3-[[1-[3-(3-butan-2-yl-5-chlorophenoxy)phenyl]-2-methylbutylidene]amino]-4-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;ethane;propanamide;2-propylguanidine?
The canonical SMILES for 3-[[1-[3-(3-butan-2-yl-5-chlorophenoxy)phenyl]-2-methylbutylidene]amino]-4-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;ethane;propanamide;2-propylguanidine is CC.CCC(C)/C(=N\c1cc(C(=O)NCc2cccc(C(F)(F)F)c2)ccc1C)c1cccc(Oc2cc(Cl)cc(C(C)CC)c2)c1.CCC(N)=O.CCCN=C(N)N.
What is the InChIKey of 3-[[1-[3-(3-butan-2-yl-5-chlorophenoxy)phenyl]-2-methylbutylidene]amino]-4-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;ethane;propanamide;2-propylguanidine?
The InChIKey is PPZGMDMLSHGPTB-ILWTXHFESA-N. The full InChI is InChI=1S/C37H38ClF3N2O2.C4H11N3.C3H7NO.C2H6/c1-6-23(3)29-17-31(38)21-33(19-29)45-32-13-9-11-27(18-32)35(24(4)7-2)43-34-20-28(15-14-25(34)5)36(44)42-22-26-10-8-12-30(16-26)37(39,40)41;1-2-3-7-4(5)6;1-2-3(4)5;1-2/h8-21,23-24H,6-7,22H2,1-5H3,(H,42,44);2-3H2,1H3,(H4,5,6,7);2H2,1H3,(H2,4,5);1-2H3/b43-35+;;;.
What are the key properties of 3-[[1-[3-(3-butan-2-yl-5-chlorophenoxy)phenyl]-2-methylbutylidene]amino]-4-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;ethane;propanamide;2-propylguanidine?
3-[[1-[3-(3-butan-2-yl-5-chlorophenoxy)phenyl]-2-methylbutylidene]amino]-4-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;ethane;propanamide;2-propylguanidine has a molecular weight of 839.49 g/mol, XLogP of 11.65, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[3-(3-butan-2-yl-5-chlorophenoxy)phenyl]-2-methylbutylidene]amino]-4-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;ethane;propanamide;2-propylguanidine is sourced from PubChem (CID 143663379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).