1-tert-butyl-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine

C18H30N4 — CID 111086847

IUPAC1-tert-butyl-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESCC(C)(C)N/C(N)=N/CC1CCN(CCc2ccccc2)C1
InChIInChI=1S/C18H30N4/c1-18(2,3)21-17(19)20-13-16-10-12-22(14-16)11-9-15-7-5-4-6-8-15/h4-8,16H,9-14H2,1-3H3,(H3,19,20,21)
InChIKeyDAIFAZJBZWNBMI-UHFFFAOYSA-N
MW302.47 g/mol
LogP2.25
Rot. Bonds5

About 1-tert-butyl-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine

1-tert-butyl-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine (PubChem CID 111086847) has the molecular formula C18H30N4 and a molecular weight of 302.47 g/mol. Its IUPAC name is 1-tert-butyl-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
PubChem CID111086847
Molecular FormulaC18H30N4
Molecular Weight302.47 g/mol
Exact Mass302.25
IUPAC Name1-tert-butyl-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESCC(C)(C)N/C(N)=N/CC1CCN(CCc2ccccc2)C1
InChIInChI=1S/C18H30N4/c1-18(2,3)21-17(19)20-13-16-10-12-22(14-16)11-9-15-7-5-4-6-8-15/h4-8,16H,9-14H2,1-3H3,(H3,19,20,21)
InChIKeyDAIFAZJBZWNBMI-UHFFFAOYSA-N
XLogP2.25
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.47
LogP ≤ 52.25
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-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 110911444
1-tert-butyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111081762
1-(3-methoxyphenyl)-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111086827
2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111086892
1-tert-butyl-2-methyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 110965109
1-cyclopropyl-1-methyl-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 110030695
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111086899
N-tert-butyl-2-[[ethylamino-[[1-(2-phenylethyl)pyrrolidin-3-yl]methylamino]methylidene]amino]acetamide
CID 111383822
N-tert-butyl-2-[[N'-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111385061
1-tert-butyl-2-[(1-ethylpiperidin-3-yl)methyl]guanidine
CID 111084251
N-ethyl-3-methyl-N'-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]piperidine-1-carboximidamide
CID 111144540
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111190685

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine?
The IUPAC name of 1-tert-butyl-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine (CID 111086847) is 1-tert-butyl-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine is CC(C)(C)N/C(N)=N/CC1CCN(CCc2ccccc2)C1.
What is the InChIKey of 1-tert-butyl-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine?
The InChIKey is DAIFAZJBZWNBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4/c1-18(2,3)21-17(19)20-13-16-10-12-22(14-16)11-9-15-7-5-4-6-8-15/h4-8,16H,9-14H2,1-3H3,(H3,19,20,21).
What are the key properties of 1-tert-butyl-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine?
1-tert-butyl-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine has a molecular weight of 302.47 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine is sourced from PubChem (CID 111086847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).