N-[[1-(2-chloroacetyl)azetidin-3-yl]methyl]-1-methylpiperidine-4-carboxamide

C13H22ClN3O2 — CID 170709759

IUPACN-[[1-(2-chloroacetyl)azetidin-3-yl]methyl]-1-methylpiperidine-4-carboxamide
SMILESCN1CCC(C(=O)NCC2CN(C(=O)CCl)C2)CC1
InChIInChI=1S/C13H22ClN3O2/c1-16-4-2-11(3-5-16)13(19)15-7-10-8-17(9-10)12(18)6-14/h10-11H,2-9H2,1H3,(H,15,19)
InChIKeyGDCKTUVCJSBRON-UHFFFAOYSA-N
MW287.79 g/mol
LogP0.14
Rot. Bonds4

About N-[[1-(2-chloroacetyl)azetidin-3-yl]methyl]-1-methylpiperidine-4-carboxamide

N-[[1-(2-chloroacetyl)azetidin-3-yl]methyl]-1-methylpiperidine-4-carboxamide (PubChem CID 170709759) has the molecular formula C13H22ClN3O2 and a molecular weight of 287.79 g/mol. Its IUPAC name is N-[[1-(2-chloroacetyl)azetidin-3-yl]methyl]-1-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[[1-(2-chloroacetyl)azetidin-3-yl]methyl]-1-methylpiperidine-4-carboxamide
PubChem CID170709759
Molecular FormulaC13H22ClN3O2
Molecular Weight287.79 g/mol
Exact Mass287.14
IUPAC NameN-[[1-(2-chloroacetyl)azetidin-3-yl]methyl]-1-methylpiperidine-4-carboxamide
SMILESCN1CCC(C(=O)NCC2CN(C(=O)CCl)C2)CC1
InChIInChI=1S/C13H22ClN3O2/c1-16-4-2-11(3-5-16)13(19)15-7-10-8-17(9-10)12(18)6-14/h10-11H,2-9H2,1H3,(H,15,19)
InChIKeyGDCKTUVCJSBRON-UHFFFAOYSA-N
XLogP0.14
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-methyl-N-(piperidin-4-ylmethyl)piperidine-4-carboxamide
CID 144702617
N-(2-aminoethyl)-1-methylpiperidine-4-carboxamide
CID 53215741
N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]azetidine-3-carboxamide
CID 92632000
N-[[(3S)-1-[(1-methylpiperidin-4-yl)methyl]pyrrolidin-3-yl]methyl]cyclohexanecarboxamide
CID 95208543
1-methyl-N-[2-(methylamino)ethyl]pyrrolidine-3-carboxamide
CID 62656990
ethane;4-methyl-N-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carboxamide
CID 144702610
1-(3-azabicyclo[3.2.2]nonan-3-yl)-2-chloroethanone
CID 14331
1-(3,3-diphenylpropyl)-N-[(1-methylpiperidin-4-yl)methyl]piperidine-4-carboxamide
CID 25224578
N-[2-(dimethylamino)ethyl]-1-methylpyrrolidine-3-carboxamide
CID 110849594
N-[(1-methylpyrrolidin-3-yl)methyl]pyrrolidine-3-carboxamide
CID 63006550
N,1-dimethylpiperidine-4-carboxamide;ethane
CID 156719814
ethane;1-methyl-N-[2-[2-(methylamino)ethoxy]ethyl]piperidine-4-carboxamide
CID 177054985

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-chloroacetyl)azetidin-3-yl]methyl]-1-methylpiperidine-4-carboxamide?
The IUPAC name of N-[[1-(2-chloroacetyl)azetidin-3-yl]methyl]-1-methylpiperidine-4-carboxamide (CID 170709759) is N-[[1-(2-chloroacetyl)azetidin-3-yl]methyl]-1-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-[[1-(2-chloroacetyl)azetidin-3-yl]methyl]-1-methylpiperidine-4-carboxamide?
The canonical SMILES for N-[[1-(2-chloroacetyl)azetidin-3-yl]methyl]-1-methylpiperidine-4-carboxamide is CN1CCC(C(=O)NCC2CN(C(=O)CCl)C2)CC1.
What is the InChIKey of N-[[1-(2-chloroacetyl)azetidin-3-yl]methyl]-1-methylpiperidine-4-carboxamide?
The InChIKey is GDCKTUVCJSBRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O2/c1-16-4-2-11(3-5-16)13(19)15-7-10-8-17(9-10)12(18)6-14/h10-11H,2-9H2,1H3,(H,15,19).
What are the key properties of N-[[1-(2-chloroacetyl)azetidin-3-yl]methyl]-1-methylpiperidine-4-carboxamide?
N-[[1-(2-chloroacetyl)azetidin-3-yl]methyl]-1-methylpiperidine-4-carboxamide has a molecular weight of 287.79 g/mol, XLogP of 0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-chloroacetyl)azetidin-3-yl]methyl]-1-methylpiperidine-4-carboxamide is sourced from PubChem (CID 170709759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).