2-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-1-phenylguanidine

C19H30N4 — CID 111111458

IUPAC2-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-1-phenylguanidine
SMILESN/C(=N\CC1CCCN1CC1CCCCC1)Nc1ccccc1
InChIInChI=1S/C19H30N4/c20-19(22-17-10-5-2-6-11-17)21-14-18-12-7-13-23(18)15-16-8-3-1-4-9-16/h2,5-6,10-11,16,18H,1,3-4,7-9,12-15H2,(H3,20,21,22)
InChIKeyJEZLKSODXAQDQJ-UHFFFAOYSA-N
MW314.48 g/mol
LogP3.46
Rot. Bonds5

About 2-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-1-phenylguanidine

2-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-1-phenylguanidine (PubChem CID 111111458) has the molecular formula C19H30N4 and a molecular weight of 314.48 g/mol. Its IUPAC name is 2-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-1-phenylguanidine.

Molecular Properties

Compound Name2-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-1-phenylguanidine
PubChem CID111111458
Molecular FormulaC19H30N4
Molecular Weight314.48 g/mol
Exact Mass314.25
IUPAC Name2-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-1-phenylguanidine
SMILESN/C(=N\CC1CCCN1CC1CCCCC1)Nc1ccccc1
InChIInChI=1S/C19H30N4/c20-19(22-17-10-5-2-6-11-17)21-14-18-12-7-13-23(18)15-16-8-3-1-4-9-16/h2,5-6,10-11,16,18H,1,3-4,7-9,12-15H2,(H3,20,21,22)
InChIKeyJEZLKSODXAQDQJ-UHFFFAOYSA-N
XLogP3.46
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.48
LogP ≤ 53.46
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-2-yl)methyl]-1-phenylguanidine;hydroiodide
CID 110912442
2-(cyclopropylmethyl)-1-phenylguanidine
CID 62364047
1-(4-ethylphenyl)-2-[(1-ethylpiperidin-2-yl)methyl]guanidine
CID 111803478
2-[(1-benzylpiperidin-2-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111077996
2-(cyclobutylmethyl)-1-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide
CID 111807653
1-(2,6-diethylphenyl)-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111026543
2-[(1-ethylpiperidin-2-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111803513
2-[(2-methylcyclohexyl)methyl]-1-phenylguanidine;hydroiodide
CID 110912555
2-(2-cycloheptyloxyethyl)-1-phenylguanidine;hydroiodide
CID 111428491
2-[(1-methylpyrrolidin-2-yl)methyl]-1-(3-phenoxyphenyl)guanidine
CID 111599414
2-[(1-benzylpyrrolidin-2-yl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 111813559
1-(3,5-dimethylphenyl)-2-[(1-ethylpiperidin-2-yl)methyl]guanidine
CID 111803508

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-1-phenylguanidine?
The IUPAC name of 2-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-1-phenylguanidine (CID 111111458) is 2-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-1-phenylguanidine.
What is the SMILES notation for 2-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-1-phenylguanidine?
The canonical SMILES for 2-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-1-phenylguanidine is N/C(=N\CC1CCCN1CC1CCCCC1)Nc1ccccc1.
What is the InChIKey of 2-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-1-phenylguanidine?
The InChIKey is JEZLKSODXAQDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4/c20-19(22-17-10-5-2-6-11-17)21-14-18-12-7-13-23(18)15-16-8-3-1-4-9-16/h2,5-6,10-11,16,18H,1,3-4,7-9,12-15H2,(H3,20,21,22).
What are the key properties of 2-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-1-phenylguanidine?
2-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-1-phenylguanidine has a molecular weight of 314.48 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-1-phenylguanidine is sourced from PubChem (CID 111111458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).