2-[(4-tert-butylphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine

C19H32N4 — CID 111045482

IUPAC2-[(4-tert-butylphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
SMILESCCN1CCCC1CN/C(N)=N/Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H32N4/c1-5-23-12-6-7-17(23)14-22-18(20)21-13-15-8-10-16(11-9-15)19(2,3)4/h8-11,17H,5-7,12-14H2,1-4H3,(H3,20,21,22)
InChIKeyHHJJECIDYDYWJG-UHFFFAOYSA-N
MW316.49 g/mol
LogP2.87
Rot. Bonds5

About 2-[(4-tert-butylphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine

2-[(4-tert-butylphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine (PubChem CID 111045482) has the molecular formula C19H32N4 and a molecular weight of 316.49 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
PubChem CID111045482
Molecular FormulaC19H32N4
Molecular Weight316.49 g/mol
Exact Mass316.26
IUPAC Name2-[(4-tert-butylphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
SMILESCCN1CCCC1CN/C(N)=N/Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H32N4/c1-5-23-12-6-7-17(23)14-22-18(20)21-13-15-8-10-16(11-9-15)19(2,3)4/h8-11,17H,5-7,12-14H2,1-4H3,(H3,20,21,22)
InChIKeyHHJJECIDYDYWJG-UHFFFAOYSA-N
XLogP2.87
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 52.87
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

1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111024399
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine
CID 111087736
methyl N-[4-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]phenyl]carbamate
CID 111066315
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine
CID 111817052
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluorophenyl)methyl]guanidine
CID 111044154
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-(2-methoxyphenoxy)phenyl]methyl]guanidine
CID 111808550
1-[4-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111067284
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide
CID 111047625
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide
CID 111044153
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-methoxy-3-methylphenyl)methyl]guanidine
CID 111095756
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111062879
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]guanidine
CID 110029122

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
The IUPAC name of 2-[(4-tert-butylphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine (CID 111045482) is 2-[(4-tert-butylphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
The canonical SMILES for 2-[(4-tert-butylphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine is CCN1CCCC1CN/C(N)=N/Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[(4-tert-butylphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
The InChIKey is HHJJECIDYDYWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4/c1-5-23-12-6-7-17(23)14-22-18(20)21-13-15-8-10-16(11-9-15)19(2,3)4/h8-11,17H,5-7,12-14H2,1-4H3,(H3,20,21,22).
What are the key properties of 2-[(4-tert-butylphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
2-[(4-tert-butylphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine has a molecular weight of 316.49 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine is sourced from PubChem (CID 111045482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).