2-[[cyclopentyl(methyl)amino]methyl]-5-[(2,4-difluorophenyl)methyl]-4-methylbenzaldehyde

C22H25F2NO — CID 146614279

IUPAC2-[[cyclopentyl(methyl)amino]methyl]-5-[(2,4-difluorophenyl)methyl]-4-methylbenzaldehyde
SMILESCc1cc(CN(C)C2CCCC2)c(C=O)cc1Cc1ccc(F)cc1F
InChIInChI=1S/C22H25F2NO/c1-15-9-18(13-25(2)21-5-3-4-6-21)19(14-26)11-17(15)10-16-7-8-20(23)12-22(16)24/h7-9,11-12,14,21H,3-6,10,13H2,1-2H3
InChIKeyHEKASELRQZANGJ-UHFFFAOYSA-N
MW357.44 g/mol
LogP5.05
Rot. Bonds6

About 2-[[cyclopentyl(methyl)amino]methyl]-5-[(2,4-difluorophenyl)methyl]-4-methylbenzaldehyde

2-[[cyclopentyl(methyl)amino]methyl]-5-[(2,4-difluorophenyl)methyl]-4-methylbenzaldehyde (PubChem CID 146614279) has the molecular formula C22H25F2NO and a molecular weight of 357.44 g/mol. Its IUPAC name is 2-[[cyclopentyl(methyl)amino]methyl]-5-[(2,4-difluorophenyl)methyl]-4-methylbenzaldehyde.

Molecular Properties

Compound Name2-[[cyclopentyl(methyl)amino]methyl]-5-[(2,4-difluorophenyl)methyl]-4-methylbenzaldehyde
PubChem CID146614279
Molecular FormulaC22H25F2NO
Molecular Weight357.44 g/mol
Exact Mass357.19
IUPAC Name2-[[cyclopentyl(methyl)amino]methyl]-5-[(2,4-difluorophenyl)methyl]-4-methylbenzaldehyde
SMILESCc1cc(CN(C)C2CCCC2)c(C=O)cc1Cc1ccc(F)cc1F
InChIInChI=1S/C22H25F2NO/c1-15-9-18(13-25(2)21-5-3-4-6-21)19(14-26)11-17(15)10-16-7-8-20(23)12-22(16)24/h7-9,11-12,14,21H,3-6,10,13H2,1-2H3
InChIKeyHEKASELRQZANGJ-UHFFFAOYSA-N
XLogP5.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.44
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2,5-Dihydro-1h-Pyrrol-1-Yl)(2',6-Dimethyl[1,1'-Biphenyl]-3-Yl)methanone
CID 119057480
4-(2-fluorophenyl)-N,N-di(propan-2-yl)benzamide
CID 2741225
4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]-N,N,2-trimethylbenzamide
CID 137647698
N-benzyl-N-(tert-butyl)-3,4-dimethylbenzamide
CID 1296758
N,N-diisopropyl-4-(mesitylcarbonyl)benzamide
CID 1377935
N,2-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 134793740
N-cyclohexyl-N,3,4-trimethylbenzamide
CID 84369076
1-(2,6-Difluorobenzoyl)-2-(2-methylphenyl)pyrrolidine
CID 50747371
1-(4-Fluorobenzoyl)-2-(2-methylphenyl)pyrrolidine
CID 50747372
1-(3-Fluorobenzoyl)-2-(2-methylphenyl)pyrrolidine
CID 50747381
1-(2-Fluorobenzoyl)-2-(2-methylphenyl)pyrrolidine
CID 50747382
N-[(3,4-difluorophenyl)methyl]-N-propan-2-ylnaphthalene-2-carboxamide
CID 127031794

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopentyl(methyl)amino]methyl]-5-[(2,4-difluorophenyl)methyl]-4-methylbenzaldehyde?
The IUPAC name of 2-[[cyclopentyl(methyl)amino]methyl]-5-[(2,4-difluorophenyl)methyl]-4-methylbenzaldehyde (CID 146614279) is 2-[[cyclopentyl(methyl)amino]methyl]-5-[(2,4-difluorophenyl)methyl]-4-methylbenzaldehyde.
What is the SMILES notation for 2-[[cyclopentyl(methyl)amino]methyl]-5-[(2,4-difluorophenyl)methyl]-4-methylbenzaldehyde?
The canonical SMILES for 2-[[cyclopentyl(methyl)amino]methyl]-5-[(2,4-difluorophenyl)methyl]-4-methylbenzaldehyde is Cc1cc(CN(C)C2CCCC2)c(C=O)cc1Cc1ccc(F)cc1F.
What is the InChIKey of 2-[[cyclopentyl(methyl)amino]methyl]-5-[(2,4-difluorophenyl)methyl]-4-methylbenzaldehyde?
The InChIKey is HEKASELRQZANGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2NO/c1-15-9-18(13-25(2)21-5-3-4-6-21)19(14-26)11-17(15)10-16-7-8-20(23)12-22(16)24/h7-9,11-12,14,21H,3-6,10,13H2,1-2H3.
What are the key properties of 2-[[cyclopentyl(methyl)amino]methyl]-5-[(2,4-difluorophenyl)methyl]-4-methylbenzaldehyde?
2-[[cyclopentyl(methyl)amino]methyl]-5-[(2,4-difluorophenyl)methyl]-4-methylbenzaldehyde has a molecular weight of 357.44 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopentyl(methyl)amino]methyl]-5-[(2,4-difluorophenyl)methyl]-4-methylbenzaldehyde is sourced from PubChem (CID 146614279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).