2-[[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]methyl]-1,1,3,3-tetramethylguanidine

C17H26N4O — CID 99850668

IUPAC2-[[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]methyl]-1,1,3,3-tetramethylguanidine
SMILESCN(C)C(=NC[C@@H]1CC(=O)N(Cc2ccccc2)C1)N(C)C
InChIInChI=1S/C17H26N4O/c1-19(2)17(20(3)4)18-11-15-10-16(22)21(13-15)12-14-8-6-5-7-9-14/h5-9,15H,10-13H2,1-4H3/t15-/m0/s1
InChIKeyPWCGFXPOPAIMJC-HNNXBMFYSA-N
MW302.42 g/mol
LogP1.51
Rot. Bonds4

About 2-[[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]methyl]-1,1,3,3-tetramethylguanidine

2-[[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]methyl]-1,1,3,3-tetramethylguanidine (PubChem CID 99850668) has the molecular formula C17H26N4O and a molecular weight of 302.42 g/mol. Its IUPAC name is 2-[[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]methyl]-1,1,3,3-tetramethylguanidine.

Molecular Properties

Compound Name2-[[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]methyl]-1,1,3,3-tetramethylguanidine
PubChem CID99850668
Molecular FormulaC17H26N4O
Molecular Weight302.42 g/mol
Exact Mass302.21
IUPAC Name2-[[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]methyl]-1,1,3,3-tetramethylguanidine
SMILESCN(C)C(=NC[C@@H]1CC(=O)N(Cc2ccccc2)C1)N(C)C
InChIInChI=1S/C17H26N4O/c1-19(2)17(20(3)4)18-11-15-10-16(22)21(13-15)12-14-8-6-5-7-9-14/h5-9,15H,10-13H2,1-4H3/t15-/m0/s1
InChIKeyPWCGFXPOPAIMJC-HNNXBMFYSA-N
XLogP1.51
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-4-(bromomethyl)pyrrolidin-2-one
CID 46703995
N-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-2-phenylacetamide
CID 16919346
2-(1-benzyl-5-oxopyrrolidin-3-yl)-N-methylacetamide
CID 139763375
(1-benzyl-5-oxopyrrolidin-3-yl)methyl methanesulfonate
CID 71623233
N-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-4-methylbenzamide
CID 16919275
4-(aminomethyl)-1-benzylpyrrolidin-2-one;2,3-dihydroxybutanedioic acid
CID 14129465
1-[[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]methyl]pyridin-2-one
CID 135017500
N-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]cyclopropanecarboxamide
CID 16919256
1-[(4-ethylphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-2-one
CID 106900848
(3S)-1-benzyl-N-[(3-fluorophenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 34904790
N-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-2-propylpentanamide
CID 16919255
N-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]propane-1-sulfonamide
CID 16919832

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]methyl]-1,1,3,3-tetramethylguanidine?
The IUPAC name of 2-[[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]methyl]-1,1,3,3-tetramethylguanidine (CID 99850668) is 2-[[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]methyl]-1,1,3,3-tetramethylguanidine.
What is the SMILES notation for 2-[[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]methyl]-1,1,3,3-tetramethylguanidine?
The canonical SMILES for 2-[[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]methyl]-1,1,3,3-tetramethylguanidine is CN(C)C(=NC[C@@H]1CC(=O)N(Cc2ccccc2)C1)N(C)C.
What is the InChIKey of 2-[[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]methyl]-1,1,3,3-tetramethylguanidine?
The InChIKey is PWCGFXPOPAIMJC-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H26N4O/c1-19(2)17(20(3)4)18-11-15-10-16(22)21(13-15)12-14-8-6-5-7-9-14/h5-9,15H,10-13H2,1-4H3/t15-/m0/s1.
What are the key properties of 2-[[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]methyl]-1,1,3,3-tetramethylguanidine?
2-[[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]methyl]-1,1,3,3-tetramethylguanidine has a molecular weight of 302.42 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]methyl]-1,1,3,3-tetramethylguanidine is sourced from PubChem (CID 99850668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).