2-benzyl-1-[(2S)-butan-2-yl]-3-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]guanidine

C20H34N4O — CID 95761088

IUPAC2-benzyl-1-[(2S)-butan-2-yl]-3-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESCC[C@H](C)N/C(=N/Cc1ccccc1)NC[C@@H]1CCN(CCOC)C1
InChIInChI=1S/C20H34N4O/c1-4-17(2)23-20(21-14-18-8-6-5-7-9-18)22-15-19-10-11-24(16-19)12-13-25-3/h5-9,17,19H,4,10-16H2,1-3H3,(H2,21,22,23)/t17-,19-/m0/s1
InChIKeyCHPYBNWEEVYJKO-HKUYNNGSSA-N
MW346.52 g/mol
LogP2.49
Rot. Bonds9

About 2-benzyl-1-[(2S)-butan-2-yl]-3-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]guanidine

2-benzyl-1-[(2S)-butan-2-yl]-3-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]guanidine (PubChem CID 95761088) has the molecular formula C20H34N4O and a molecular weight of 346.52 g/mol. Its IUPAC name is 2-benzyl-1-[(2S)-butan-2-yl]-3-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]guanidine.

Molecular Properties

Compound Name2-benzyl-1-[(2S)-butan-2-yl]-3-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]guanidine
PubChem CID95761088
Molecular FormulaC20H34N4O
Molecular Weight346.52 g/mol
Exact Mass346.27
IUPAC Name2-benzyl-1-[(2S)-butan-2-yl]-3-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESCC[C@H](C)N/C(=N/Cc1ccccc1)NC[C@@H]1CCN(CCOC)C1
InChIInChI=1S/C20H34N4O/c1-4-17(2)23-20(21-14-18-8-6-5-7-9-18)22-15-19-10-11-24(16-19)12-13-25-3/h5-9,17,19H,4,10-16H2,1-3H3,(H2,21,22,23)/t17-,19-/m0/s1
InChIKeyCHPYBNWEEVYJKO-HKUYNNGSSA-N
XLogP2.49
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-benzyl-1-butan-2-yl-3-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]guanidine
CID 75532580
1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(4-phenylbutan-2-yl)guanidine
CID 111789144
2-benzyl-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110952451
1-(2-methoxyethyl)-2-methyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 110940154
1-(2-methoxyethyl)-2-methyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 110940153
N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-2-(methoxymethyl)benzamide
CID 95238690
2-benzyl-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111236133
N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-4-(2-phenylethyl)piperidine-1-carboxamide
CID 126449856
1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(1-phenylethyl)guanidine
CID 111545653
2-benzyl-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 110952879
1-benzyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine
CID 110954008
4-[[[ethylamino-[[1-(2-phenylethyl)pyrrolidin-3-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874482

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-[(2S)-butan-2-yl]-3-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]guanidine?
The IUPAC name of 2-benzyl-1-[(2S)-butan-2-yl]-3-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]guanidine (CID 95761088) is 2-benzyl-1-[(2S)-butan-2-yl]-3-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]guanidine.
What is the SMILES notation for 2-benzyl-1-[(2S)-butan-2-yl]-3-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]guanidine?
The canonical SMILES for 2-benzyl-1-[(2S)-butan-2-yl]-3-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]guanidine is CC[C@H](C)N/C(=N/Cc1ccccc1)NC[C@@H]1CCN(CCOC)C1.
What is the InChIKey of 2-benzyl-1-[(2S)-butan-2-yl]-3-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]guanidine?
The InChIKey is CHPYBNWEEVYJKO-HKUYNNGSSA-N. The full InChI is InChI=1S/C20H34N4O/c1-4-17(2)23-20(21-14-18-8-6-5-7-9-18)22-15-19-10-11-24(16-19)12-13-25-3/h5-9,17,19H,4,10-16H2,1-3H3,(H2,21,22,23)/t17-,19-/m0/s1.
What are the key properties of 2-benzyl-1-[(2S)-butan-2-yl]-3-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]guanidine?
2-benzyl-1-[(2S)-butan-2-yl]-3-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]guanidine has a molecular weight of 346.52 g/mol, XLogP of 2.49, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-[(2S)-butan-2-yl]-3-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]guanidine is sourced from PubChem (CID 95761088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).