1-[(2S)-butan-2-yl]-2-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]guanidine

C12H26N4 — CID 95143617

IUPAC1-[(2S)-butan-2-yl]-2-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]guanidine
SMILESCC[C@H](C)N/C(N)=N/C[C@H]1CCN(CC)C1
InChIInChI=1S/C12H26N4/c1-4-10(3)15-12(13)14-8-11-6-7-16(5-2)9-11/h10-11H,4-9H2,1-3H3,(H3,13,14,15)/t10-,11+/m0/s1
InChIKeyXLIXXLVPUWOSNX-WDEREUQCSA-N
MW226.37 g/mol
LogP1.03
Rot. Bonds5

About 1-[(2S)-butan-2-yl]-2-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]guanidine

1-[(2S)-butan-2-yl]-2-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]guanidine (PubChem CID 95143617) has the molecular formula C12H26N4 and a molecular weight of 226.37 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-2-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]guanidine.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-2-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]guanidine
PubChem CID95143617
Molecular FormulaC12H26N4
Molecular Weight226.37 g/mol
Exact Mass226.22
IUPAC Name1-[(2S)-butan-2-yl]-2-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]guanidine
SMILESCC[C@H](C)N/C(N)=N/C[C@H]1CCN(CC)C1
InChIInChI=1S/C12H26N4/c1-4-10(3)15-12(13)14-8-11-6-7-16(5-2)9-11/h10-11H,4-9H2,1-3H3,(H3,13,14,15)/t10-,11+/m0/s1
InChIKeyXLIXXLVPUWOSNX-WDEREUQCSA-N
XLogP1.03
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.37
LogP ≤ 51.03
H-Bond Donors ≤ 52
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

2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111065519
1-butan-2-yl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 51132120
2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(3-methylbutyl)guanidine
CID 111065504
1-(1-methoxypropan-2-yl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111081836
1-butan-2-yl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine
CID 119147119
N'-[(1-ethylpyrrolidin-3-yl)methyl]-2,2-dimethylpropanimidamide
CID 63175926
2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111065554
1-butan-2-yl-2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111107690
1-butan-2-yl-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]guanidine
CID 110017728
1-(1-methoxypropan-2-yl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111077574
1-tert-butyl-2-[(1-ethylpiperidin-3-yl)methyl]guanidine
CID 111084251
1-butan-2-yl-2-[(2-methylcyclohexyl)methyl]guanidine
CID 110920662

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]-2-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]guanidine?
The IUPAC name of 1-[(2S)-butan-2-yl]-2-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]guanidine (CID 95143617) is 1-[(2S)-butan-2-yl]-2-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]guanidine.
What is the SMILES notation for 1-[(2S)-butan-2-yl]-2-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]guanidine?
The canonical SMILES for 1-[(2S)-butan-2-yl]-2-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]guanidine is CC[C@H](C)N/C(N)=N/C[C@H]1CCN(CC)C1.
What is the InChIKey of 1-[(2S)-butan-2-yl]-2-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]guanidine?
The InChIKey is XLIXXLVPUWOSNX-WDEREUQCSA-N. The full InChI is InChI=1S/C12H26N4/c1-4-10(3)15-12(13)14-8-11-6-7-16(5-2)9-11/h10-11H,4-9H2,1-3H3,(H3,13,14,15)/t10-,11+/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]-2-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]guanidine?
1-[(2S)-butan-2-yl]-2-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]guanidine has a molecular weight of 226.37 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-butan-2-yl]-2-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]guanidine is sourced from PubChem (CID 95143617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).