(2S)-2-amino-N-[(1-benzylpyrrolidin-2-yl)methyl]butanamide;dihydrochloride

C16H27Cl2N3O — CID 119888694

IUPAC(2S)-2-amino-N-[(1-benzylpyrrolidin-2-yl)methyl]butanamide;dihydrochloride
SMILESCC[C@H](N)C(=O)NCC1CCCN1Cc1ccccc1.Cl.Cl
InChIInChI=1S/C16H25N3O.2ClH/c1-2-15(17)16(20)18-11-14-9-6-10-19(14)12-13-7-4-3-5-8-13;;/h3-5,7-8,14-15H,2,6,9-12,17H2,1H3,(H,18,20);2*1H/t14?,15-;;/m0../s1
InChIKeyLGOJGBGPTBIWBZ-VGYAGVDUSA-N
MW348.32 g/mol
LogP2.35
Rot. Bonds6

About (2S)-2-amino-N-[(1-benzylpyrrolidin-2-yl)methyl]butanamide;dihydrochloride

(2S)-2-amino-N-[(1-benzylpyrrolidin-2-yl)methyl]butanamide;dihydrochloride (PubChem CID 119888694) has the molecular formula C16H27Cl2N3O and a molecular weight of 348.32 g/mol. Its IUPAC name is (2S)-2-amino-N-[(1-benzylpyrrolidin-2-yl)methyl]butanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[(1-benzylpyrrolidin-2-yl)methyl]butanamide;dihydrochloride
PubChem CID119888694
Molecular FormulaC16H27Cl2N3O
Molecular Weight348.32 g/mol
Exact Mass347.15
IUPAC Name(2S)-2-amino-N-[(1-benzylpyrrolidin-2-yl)methyl]butanamide;dihydrochloride
SMILESCC[C@H](N)C(=O)NCC1CCCN1Cc1ccccc1.Cl.Cl
InChIInChI=1S/C16H25N3O.2ClH/c1-2-15(17)16(20)18-11-14-9-6-10-19(14)12-13-7-4-3-5-8-13;;/h3-5,7-8,14-15H,2,6,9-12,17H2,1H3,(H,18,20);2*1H/t14?,15-;;/m0../s1
InChIKeyLGOJGBGPTBIWBZ-VGYAGVDUSA-N
XLogP2.35
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1-benzylpiperidin-2-yl)methyl]-2-ethylbutanamide
CID 60595063
3-amino-N-[(1-benzylpyrrolidin-2-yl)methyl]butanamide
CID 119888709
(2R)-N-[[(2S)-1-benzylpiperidin-2-yl]methyl]-2-(diethylamino)butanamide
CID 96504371
2-amino-N-[(1-methylpyrrolidin-2-yl)methyl]-3-phenylpropanamide
CID 103630194
(2S)-2-amino-N-(1-benzylpiperidin-3-yl)butanamide
CID 79022762
N-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]prop-2-enamide
CID 167927460
N-[(1-benzylpiperidin-2-yl)methyl]-2-(cyclopropylmethoxy)propanamide
CID 86853824
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111481676
N-[1-(1-benzylpyrrolidin-2-yl)butan-2-yl]-2-methylpropanamide
CID 71048572
N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]ethanamine
CID 94499350
N-[(1-benzylpyrrolidin-2-yl)methyl]-1-hydroxycyclopentane-1-carboxamide
CID 111336713
N'-(4-acetamidophenyl)-N-[(1-benzylpyrrolidin-2-yl)methyl]oxamide
CID 166207297

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(1-benzylpyrrolidin-2-yl)methyl]butanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-N-[(1-benzylpyrrolidin-2-yl)methyl]butanamide;dihydrochloride (CID 119888694) is (2S)-2-amino-N-[(1-benzylpyrrolidin-2-yl)methyl]butanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[(1-benzylpyrrolidin-2-yl)methyl]butanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-N-[(1-benzylpyrrolidin-2-yl)methyl]butanamide;dihydrochloride is CC[C@H](N)C(=O)NCC1CCCN1Cc1ccccc1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-N-[(1-benzylpyrrolidin-2-yl)methyl]butanamide;dihydrochloride?
The InChIKey is LGOJGBGPTBIWBZ-VGYAGVDUSA-N. The full InChI is InChI=1S/C16H25N3O.2ClH/c1-2-15(17)16(20)18-11-14-9-6-10-19(14)12-13-7-4-3-5-8-13;;/h3-5,7-8,14-15H,2,6,9-12,17H2,1H3,(H,18,20);2*1H/t14?,15-;;/m0../s1.
What are the key properties of (2S)-2-amino-N-[(1-benzylpyrrolidin-2-yl)methyl]butanamide;dihydrochloride?
(2S)-2-amino-N-[(1-benzylpyrrolidin-2-yl)methyl]butanamide;dihydrochloride has a molecular weight of 348.32 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(1-benzylpyrrolidin-2-yl)methyl]butanamide;dihydrochloride is sourced from PubChem (CID 119888694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).