N-benzyl-3-pyrrolidin-1-ium-1-ylbutanamide chloride

C15H23ClN2O — CID 10850513

IUPACN-benzyl-3-pyrrolidin-1-ium-1-ylbutanamide chloride
SMILESCC(CC(=O)NCc1ccccc1)[NH+]1CCCC1.[Cl-]
InChIInChI=1S/C15H22N2O.ClH/c1-13(17-9-5-6-10-17)11-15(18)16-12-14-7-3-2-4-8-14;/h2-4,7-8,13H,5-6,9-12H2,1H3,(H,16,18);1H
InChIKeyBFNDDHGKOSHRDK-UHFFFAOYSA-N
MW282.81 g/mol
LogP-2.24
Rot. Bonds5

About N-benzyl-3-pyrrolidin-1-ium-1-ylbutanamide chloride

N-benzyl-3-pyrrolidin-1-ium-1-ylbutanamide chloride (PubChem CID 10850513) has the molecular formula C15H23ClN2O and a molecular weight of 282.81 g/mol. Its IUPAC name is N-benzyl-3-pyrrolidin-1-ium-1-ylbutanamide chloride.

Molecular Properties

Compound NameN-benzyl-3-pyrrolidin-1-ium-1-ylbutanamide chloride
PubChem CID10850513
Molecular FormulaC15H23ClN2O
Molecular Weight282.81 g/mol
Exact Mass282.15
IUPAC NameN-benzyl-3-pyrrolidin-1-ium-1-ylbutanamide chloride
SMILESCC(CC(=O)NCc1ccccc1)[NH+]1CCCC1.[Cl-]
InChIInChI=1S/C15H22N2O.ClH/c1-13(17-9-5-6-10-17)11-15(18)16-12-14-7-3-2-4-8-14;/h2-4,7-8,13H,5-6,9-12H2,1H3,(H,16,18);1H
InChIKeyBFNDDHGKOSHRDK-UHFFFAOYSA-N
XLogP-2.24
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.81
LogP ≤ 5-2.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 130658384
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CID 69242116
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CID 160760567
N-benzyl-3-hydroxy-3-phenylpropanamide
CID 15473661
N-benzyl-2-(diethylamino)acetamide
CID 969777
(3R)-3-acetamido-N-benzyl-3-hydroxypropanamide
CID 171785861
3-[[2-(benzylamino)-2-oxoethyl]amino]butanoic acid
CID 54881576
2-[[2-(benzylamino)-2-oxoethyl]amino]-N-ethyl-N-methylpropanamide
CID 103108505
N,N'-dibenzyl-2-bromobutanediamide
CID 12947254
3,4-diamino-N-benzylbutanamide
CID 57016843
5-(benzylamino)-2-methyl-5-oxopentanoic acid
CID 112515547
2-[acetyl(propan-2-yl)amino]-N-benzylacetamide
CID 113158122

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-pyrrolidin-1-ium-1-ylbutanamide chloride?
The IUPAC name of N-benzyl-3-pyrrolidin-1-ium-1-ylbutanamide chloride (CID 10850513) is N-benzyl-3-pyrrolidin-1-ium-1-ylbutanamide chloride.
What is the SMILES notation for N-benzyl-3-pyrrolidin-1-ium-1-ylbutanamide chloride?
The canonical SMILES for N-benzyl-3-pyrrolidin-1-ium-1-ylbutanamide chloride is CC(CC(=O)NCc1ccccc1)[NH+]1CCCC1.[Cl-].
What is the InChIKey of N-benzyl-3-pyrrolidin-1-ium-1-ylbutanamide chloride?
The InChIKey is BFNDDHGKOSHRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O.ClH/c1-13(17-9-5-6-10-17)11-15(18)16-12-14-7-3-2-4-8-14;/h2-4,7-8,13H,5-6,9-12H2,1H3,(H,16,18);1H.
What are the key properties of N-benzyl-3-pyrrolidin-1-ium-1-ylbutanamide chloride?
N-benzyl-3-pyrrolidin-1-ium-1-ylbutanamide chloride has a molecular weight of 282.81 g/mol, XLogP of -2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-pyrrolidin-1-ium-1-ylbutanamide chloride is sourced from PubChem (CID 10850513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).