N-(1-benzyl-4-methylpyrrolidin-3-yl)-2-chloroacetamide

C14H19ClN2O — CID 131228607

IUPACN-(1-benzyl-4-methylpyrrolidin-3-yl)-2-chloroacetamide
SMILESCC1CN(Cc2ccccc2)CC1NC(=O)CCl
InChIInChI=1S/C14H19ClN2O/c1-11-8-17(9-12-5-3-2-4-6-12)10-13(11)16-14(18)7-15/h2-6,11,13H,7-10H2,1H3,(H,16,18)
InChIKeyLLGZTABCADAUIW-UHFFFAOYSA-N
MW266.77 g/mol
LogP1.86
Rot. Bonds4

About N-(1-benzyl-4-methylpyrrolidin-3-yl)-2-chloroacetamide

N-(1-benzyl-4-methylpyrrolidin-3-yl)-2-chloroacetamide (PubChem CID 131228607) has the molecular formula C14H19ClN2O and a molecular weight of 266.77 g/mol. Its IUPAC name is N-(1-benzyl-4-methylpyrrolidin-3-yl)-2-chloroacetamide.

Molecular Properties

Compound NameN-(1-benzyl-4-methylpyrrolidin-3-yl)-2-chloroacetamide
PubChem CID131228607
Molecular FormulaC14H19ClN2O
Molecular Weight266.77 g/mol
Exact Mass266.12
IUPAC NameN-(1-benzyl-4-methylpyrrolidin-3-yl)-2-chloroacetamide
SMILESCC1CN(Cc2ccccc2)CC1NC(=O)CCl
InChIInChI=1S/C14H19ClN2O/c1-11-8-17(9-12-5-3-2-4-6-12)10-13(11)16-14(18)7-15/h2-6,11,13H,7-10H2,1H3,(H,16,18)
InChIKeyLLGZTABCADAUIW-UHFFFAOYSA-N
XLogP1.86
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.77
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]cyclopent-3-ene-1-carboxamide
CID 129429508
N-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]cyclopent-3-ene-1-carboxamide
CID 129429507
1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 99108818
1-[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2R,3S)-2-methyloxolan-3-yl]urea
CID 129446372
N-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]thiadiazole-4-carboxamide
CID 129429409
cis-(1S,3R)-3-[(1-benzyl-4-methylpyrrolidin-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122066110
1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-(oxan-4-yl)urea
CID 124738956
3-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-(2-hydroxyethyl)-1-methylurea
CID 98889493
N-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]oxane-4-carboxamide
CID 124829531
1-[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]urea
CID 124829423
(1S,5S)-N-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 129429562
4-[[(1-benzyl-4-methylpyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid
CID 122010099

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-4-methylpyrrolidin-3-yl)-2-chloroacetamide?
The IUPAC name of N-(1-benzyl-4-methylpyrrolidin-3-yl)-2-chloroacetamide (CID 131228607) is N-(1-benzyl-4-methylpyrrolidin-3-yl)-2-chloroacetamide.
What is the SMILES notation for N-(1-benzyl-4-methylpyrrolidin-3-yl)-2-chloroacetamide?
The canonical SMILES for N-(1-benzyl-4-methylpyrrolidin-3-yl)-2-chloroacetamide is CC1CN(Cc2ccccc2)CC1NC(=O)CCl.
What is the InChIKey of N-(1-benzyl-4-methylpyrrolidin-3-yl)-2-chloroacetamide?
The InChIKey is LLGZTABCADAUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O/c1-11-8-17(9-12-5-3-2-4-6-12)10-13(11)16-14(18)7-15/h2-6,11,13H,7-10H2,1H3,(H,16,18).
What are the key properties of N-(1-benzyl-4-methylpyrrolidin-3-yl)-2-chloroacetamide?
N-(1-benzyl-4-methylpyrrolidin-3-yl)-2-chloroacetamide has a molecular weight of 266.77 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-4-methylpyrrolidin-3-yl)-2-chloroacetamide is sourced from PubChem (CID 131228607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).