4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-3-chloro-N,N-dimethylbenzamide;ethane;methane;propane

C30H45BrClN3O — CID 177353752

About 4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-3-chloro-N,N-dimethylbenzamide;ethane;methane;propane

4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-3-chloro-N,N-dimethylbenzamide;ethane;methane;propane (PubChem CID 177353752) has the molecular formula C30H45BrClN3O and a molecular weight of 579.07 g/mol. Its IUPAC name is 4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-3-chloro-N,N-dimethylbenzamide;ethane;methane;propane.

Molecular Properties

• Compound Name: 4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-3-chloro-N,N-dimethylbenzamide;ethane;methane;propane
• PubChem CID: 177353752
• Molecular Formula: C30H45BrClN3O
• Molecular Weight: 579.07 g/mol
• Exact Mass: 577.24
• IUPAC Name: 4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-3-chloro-N,N-dimethylbenzamide;ethane;methane;propane
• SMILES: C.C/C(=C\c1c(Br)ccnc1C)CN1CC=C(c2ccc(C(=O)N(C)C)cc2Cl)CC1.CC.CCC
• InChI: InChI=1S/C24H27BrClN3O.C3H8.C2H6.CH4/c1-16(13-21-17(2)27-10-7-22(21)25)15-29-11-8-18(9-12-29)20-6-5-19(14-23(20)26)24(30)28(3)4;1-3-2;1-2;/h5-8,10,13-14H,9,11-12,15H2,1-4H3;3H2,1-2H3;1-2H3;1H4/b16-13+
• InChIKey: PWSBQVIIOHBVFN-JMYQSOIMSA-N
• XLogP: 8.78
• TPSA: 36.44 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.07
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-3-chloro-N,N-dimethylbenzamide;ethane;methane;propane?

The IUPAC name of 4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-3-chloro-N,N-dimethylbenzamide;ethane;methane;propane (CID 177353752) is 4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-3-chloro-N,N-dimethylbenzamide;ethane;methane;propane.

What is the SMILES notation for 4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-3-chloro-N,N-dimethylbenzamide;ethane;methane;propane?

The canonical SMILES for 4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-3-chloro-N,N-dimethylbenzamide;ethane;methane;propane is C.C/C(=C\c1c(Br)ccnc1C)CN1CC=C(c2ccc(C(=O)N(C)C)cc2Cl)CC1.CC.CCC.

What is the InChIKey of 4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-3-chloro-N,N-dimethylbenzamide;ethane;methane;propane?

The InChIKey is PWSBQVIIOHBVFN-JMYQSOIMSA-N. The full InChI is InChI=1S/C24H27BrClN3O.C3H8.C2H6.CH4/c1-16(13-21-17(2)27-10-7-22(21)25)15-29-11-8-18(9-12-29)20-6-5-19(14-23(20)26)24(30)28(3)4;1-3-2;1-2;/h5-8,10,13-14H,9,11-12,15H2,1-4H3;3H2,1-2H3;1-2H3;1H4/b16-13+;;;.

What are the key properties of 4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-3-chloro-N,N-dimethylbenzamide;ethane;methane;propane?

4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-3-chloro-N,N-dimethylbenzamide;ethane;methane;propane has a molecular weight of 579.07 g/mol, XLogP of 8.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-3-chloro-N,N-dimethylbenzamide;ethane;methane;propane is sourced from PubChem (CID 177353752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).