N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]-2,5-difluorobenzamide

C27H37F2N3O2 — CID 71124750

IUPACN-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]-2,5-difluorobenzamide
SMILESCc1c(OCCCCN(C)C)ccc(C(C)N2CC(CNC(=O)c3cc(F)ccc3F)C2)c1C
InChIInChI=1S/C27H37F2N3O2/c1-18-19(2)26(34-13-7-6-12-31(4)5)11-9-23(18)20(3)32-16-21(17-32)15-30-27(33)24-14-22(28)8-10-25(24)29/h8-11,14,20-21H,6-7,12-13,15-17H2,1-5H3,(H,30,33)
InChIKeyWEWJDDJKMHISJL-UHFFFAOYSA-N
MW473.61 g/mol
LogP4.73
Rot. Bonds11

About N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]-2,5-difluorobenzamide

N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]-2,5-difluorobenzamide (PubChem CID 71124750) has the molecular formula C27H37F2N3O2 and a molecular weight of 473.61 g/mol. Its IUPAC name is N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]-2,5-difluorobenzamide.

Molecular Properties

Compound NameN-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]-2,5-difluorobenzamide
PubChem CID71124750
Molecular FormulaC27H37F2N3O2
Molecular Weight473.61 g/mol
Exact Mass473.29
IUPAC NameN-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]-2,5-difluorobenzamide
SMILESCc1c(OCCCCN(C)C)ccc(C(C)N2CC(CNC(=O)c3cc(F)ccc3F)C2)c1C
InChIInChI=1S/C27H37F2N3O2/c1-18-19(2)26(34-13-7-6-12-31(4)5)11-9-23(18)20(3)32-16-21(17-32)15-30-27(33)24-14-22(28)8-10-25(24)29/h8-11,14,20-21H,6-7,12-13,15-17H2,1-5H3,(H,30,33)
InChIKeyWEWJDDJKMHISJL-UHFFFAOYSA-N
XLogP4.73
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.61
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]-3-methylbenzamide
CID 71124652
4-chloro-N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]-3-methylbenzamide
CID 71124909
N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]piperidin-3-yl]methyl]-3-fluoro-4-methoxybenzamide
CID 143623007
N-[[1-[1-[2,3-dimethyl-4-[4-[methyl(trifluoromethyl)amino]butoxy]phenyl]ethyl]azetidin-3-yl]methyl]-5-methylthiophene-2-carboxamide
CID 143623327
2-(4-chlorophenyl)sulfanyl-N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]ethanethioamide
CID 89293988
1-acetyl-N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]piperidine-3-carboxamide
CID 71124615
5-ethyl-N-[[1-[1-[4-(4-hydroxybutoxy)-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]thiophene-2-carboxamide
CID 71124740
N-[8-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2,5-dimethylfuran-3-carboxamide
CID 143623404
N-[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]methyl]-5-fluoro-2-iodobenzamide
CID 86949707
N-[(3-chlorocyclopentyl)methyl]-2,5-difluorobenzamide
CID 106126996
2-(3-fluorophenyl)-N-[1-[1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]piperidin-4-yl]acetamide
CID 143622790
2-[3-[4-(dimethylamino)butoxy]-5-methoxyphenyl]-N-[1-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]piperidin-4-yl]acetamide
CID 143622611

Frequently Asked Questions

What is the IUPAC name of N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]-2,5-difluorobenzamide?
The IUPAC name of N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]-2,5-difluorobenzamide (CID 71124750) is N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]-2,5-difluorobenzamide.
What is the SMILES notation for N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]-2,5-difluorobenzamide?
The canonical SMILES for N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]-2,5-difluorobenzamide is Cc1c(OCCCCN(C)C)ccc(C(C)N2CC(CNC(=O)c3cc(F)ccc3F)C2)c1C.
What is the InChIKey of N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]-2,5-difluorobenzamide?
The InChIKey is WEWJDDJKMHISJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F2N3O2/c1-18-19(2)26(34-13-7-6-12-31(4)5)11-9-23(18)20(3)32-16-21(17-32)15-30-27(33)24-14-22(28)8-10-25(24)29/h8-11,14,20-21H,6-7,12-13,15-17H2,1-5H3,(H,30,33).
What are the key properties of N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]-2,5-difluorobenzamide?
N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]-2,5-difluorobenzamide has a molecular weight of 473.61 g/mol, XLogP of 4.73, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]-2,5-difluorobenzamide is sourced from PubChem (CID 71124750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).