N-[2-(azetidin-3-yl)ethyl]-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide

C26H36ClN5O2 — CID 44608063

IUPACN-[2-(azetidin-3-yl)ethyl]-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide
SMILESCc1cc(OCCCC2CCN(c3ncc(Cl)cn3)CC2)cc(C)c1C(=O)NCCC1CNC1
InChIInChI=1S/C26H36ClN5O2/c1-18-12-23(13-19(2)24(18)25(33)29-8-5-21-14-28-15-21)34-11-3-4-20-6-9-32(10-7-20)26-30-16-22(27)17-31-26/h12-13,16-17,20-21,28H,3-11,14-15H2,1-2H3,(H,29,33)
InChIKeyXOGUOVPGSGNAHT-UHFFFAOYSA-N
MW486.06 g/mol
LogP4.16
Rot. Bonds10

About N-[2-(azetidin-3-yl)ethyl]-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide

N-[2-(azetidin-3-yl)ethyl]-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide (PubChem CID 44608063) has the molecular formula C26H36ClN5O2 and a molecular weight of 486.06 g/mol. Its IUPAC name is N-[2-(azetidin-3-yl)ethyl]-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide.

Molecular Properties

Compound NameN-[2-(azetidin-3-yl)ethyl]-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide
PubChem CID44608063
Molecular FormulaC26H36ClN5O2
Molecular Weight486.06 g/mol
Exact Mass485.26
IUPAC NameN-[2-(azetidin-3-yl)ethyl]-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide
SMILESCc1cc(OCCCC2CCN(c3ncc(Cl)cn3)CC2)cc(C)c1C(=O)NCCC1CNC1
InChIInChI=1S/C26H36ClN5O2/c1-18-12-23(13-19(2)24(18)25(33)29-8-5-21-14-28-15-21)34-11-3-4-20-6-9-32(10-7-20)26-30-16-22(27)17-31-26/h12-13,16-17,20-21,28H,3-11,14-15H2,1-2H3,(H,29,33)
InChIKeyXOGUOVPGSGNAHT-UHFFFAOYSA-N
XLogP4.16
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.06
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethyl-N-pyrrolidin-3-ylbenzamide
CID 66982844
N-(4-aminobutyl)-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide
CID 44608218
N-[(2S)-2-aminopropyl]-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide
CID 44608538
4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide
CID 44608061
N-[(2S)-3-amino-2-hydroxypropyl]-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide
CID 66982967
[2-(azetidin-3-yl)ethylamino]-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanol
CID 70929230
N-[(2R)-4-aminobutan-2-yl]-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide
CID 44610434
N-(2-aminoethyl)-2,6-dimethyl-4-[3-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide
CID 44608374
4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-methyl-N-[(3R)-pyrrolidin-3-yl]benzamide
CID 44610271
[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanamine
CID 70929204
[2-(aminomethyl)pyrrolidin-1-yl]-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanone
CID 67389130
4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-N-[(2R)-2,3-dihydroxypropyl]-2-methylbenzamide
CID 66983171

Frequently Asked Questions

What is the IUPAC name of N-[2-(azetidin-3-yl)ethyl]-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide?
The IUPAC name of N-[2-(azetidin-3-yl)ethyl]-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide (CID 44608063) is N-[2-(azetidin-3-yl)ethyl]-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide.
What is the SMILES notation for N-[2-(azetidin-3-yl)ethyl]-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide?
The canonical SMILES for N-[2-(azetidin-3-yl)ethyl]-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide is Cc1cc(OCCCC2CCN(c3ncc(Cl)cn3)CC2)cc(C)c1C(=O)NCCC1CNC1.
What is the InChIKey of N-[2-(azetidin-3-yl)ethyl]-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide?
The InChIKey is XOGUOVPGSGNAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClN5O2/c1-18-12-23(13-19(2)24(18)25(33)29-8-5-21-14-28-15-21)34-11-3-4-20-6-9-32(10-7-20)26-30-16-22(27)17-31-26/h12-13,16-17,20-21,28H,3-11,14-15H2,1-2H3,(H,29,33).
What are the key properties of N-[2-(azetidin-3-yl)ethyl]-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide?
N-[2-(azetidin-3-yl)ethyl]-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide has a molecular weight of 486.06 g/mol, XLogP of 4.16, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azetidin-3-yl)ethyl]-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide is sourced from PubChem (CID 44608063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).