2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine

C17H28N4 — CID 111065554

IUPAC2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine
SMILESCCN1CCC(C/N=C(\N)Nc2cccc(C(C)C)c2)C1
InChIInChI=1S/C17H28N4/c1-4-21-9-8-14(12-21)11-19-17(18)20-16-7-5-6-15(10-16)13(2)3/h5-7,10,13-14H,4,8-9,11-12H2,1-3H3,(H3,18,19,20)
InChIKeyGOJOIYCEWSMFLQ-UHFFFAOYSA-N
MW288.44 g/mol
LogP2.88
Rot. Bonds5

About 2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine

2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine (PubChem CID 111065554) has the molecular formula C17H28N4 and a molecular weight of 288.44 g/mol. Its IUPAC name is 2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine.

Molecular Properties

Compound Name2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine
PubChem CID111065554
Molecular FormulaC17H28N4
Molecular Weight288.44 g/mol
Exact Mass288.23
IUPAC Name2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine
SMILESCCN1CCC(C/N=C(\N)Nc2cccc(C(C)C)c2)C1
InChIInChI=1S/C17H28N4/c1-4-21-9-8-14(12-21)11-19-17(18)20-16-7-5-6-15(10-16)13(2)3/h5-7,10,13-14H,4,8-9,11-12H2,1-3H3,(H3,18,19,20)
InChIKeyGOJOIYCEWSMFLQ-UHFFFAOYSA-N
XLogP2.88
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 52.88
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-methylpyrrolidin-3-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111065361
1-(3-propan-2-ylphenyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111086361
2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111092718
2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111808206
2-[2-(4-methylpiperidin-1-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111056700
tert-butyl 4-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111063031
2-[3-(4-methylpiperidin-1-yl)propyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111034877
2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111070469
2-(2-cyclopropylethyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111814614
1-(3-methylphenyl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111065398
2-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-1-(3-methylphenyl)guanidine
CID 111859922
1-(3-phenoxyphenyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111599573

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine?
The IUPAC name of 2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine (CID 111065554) is 2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine.
What is the SMILES notation for 2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine?
The canonical SMILES for 2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine is CCN1CCC(C/N=C(\N)Nc2cccc(C(C)C)c2)C1.
What is the InChIKey of 2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine?
The InChIKey is GOJOIYCEWSMFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4/c1-4-21-9-8-14(12-21)11-19-17(18)20-16-7-5-6-15(10-16)13(2)3/h5-7,10,13-14H,4,8-9,11-12H2,1-3H3,(H3,18,19,20).
What are the key properties of 2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine?
2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine has a molecular weight of 288.44 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine is sourced from PubChem (CID 111065554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).