N-[2-(dimethylamino)ethyl]-N-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-3,4-dimethylbenzamide

C26H36FN3O — CID 23723686

IUPACN-[2-(dimethylamino)ethyl]-N-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)N(CCN(C)C)CC2CCCN(Cc3ccccc3F)C2)cc1C
InChIInChI=1S/C26H36FN3O/c1-20-11-12-23(16-21(20)2)26(31)30(15-14-28(3)4)18-22-8-7-13-29(17-22)19-24-9-5-6-10-25(24)27/h5-6,9-12,16,22H,7-8,13-15,17-19H2,1-4H3
InChIKeyBOEYOXIHYMPAFX-UHFFFAOYSA-N
MW425.59 g/mol
LogP4.36
Rot. Bonds8

About N-[2-(dimethylamino)ethyl]-N-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-3,4-dimethylbenzamide

N-[2-(dimethylamino)ethyl]-N-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-3,4-dimethylbenzamide (PubChem CID 23723686) has the molecular formula C26H36FN3O and a molecular weight of 425.59 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-3,4-dimethylbenzamide
PubChem CID23723686
Molecular FormulaC26H36FN3O
Molecular Weight425.59 g/mol
Exact Mass425.28
IUPAC NameN-[2-(dimethylamino)ethyl]-N-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)N(CCN(C)C)CC2CCCN(Cc3ccccc3F)C2)cc1C
InChIInChI=1S/C26H36FN3O/c1-20-11-12-23(16-21(20)2)26(31)30(15-14-28(3)4)18-22-8-7-13-29(17-22)19-24-9-5-6-10-25(24)27/h5-6,9-12,16,22H,7-8,13-15,17-19H2,1-4H3
InChIKeyBOEYOXIHYMPAFX-UHFFFAOYSA-N
XLogP4.36
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.59
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-3,4-dimethylbenzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-3,4-dimethylbenzamide (CID 23723686) is N-[2-(dimethylamino)ethyl]-N-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-3,4-dimethylbenzamide is Cc1ccc(C(=O)N(CCN(C)C)CC2CCCN(Cc3ccccc3F)C2)cc1C.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-3,4-dimethylbenzamide?
The InChIKey is BOEYOXIHYMPAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36FN3O/c1-20-11-12-23(16-21(20)2)26(31)30(15-14-28(3)4)18-22-8-7-13-29(17-22)19-24-9-5-6-10-25(24)27/h5-6,9-12,16,22H,7-8,13-15,17-19H2,1-4H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-3,4-dimethylbenzamide?
N-[2-(dimethylamino)ethyl]-N-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-3,4-dimethylbenzamide has a molecular weight of 425.59 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-3,4-dimethylbenzamide is sourced from PubChem (CID 23723686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).