1-(cyclobutylmethyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine

C17H24N4 — CID 111816816

IUPAC1-(cyclobutylmethyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine
SMILESN/C(=N\Cc1ccc(N2CC=CC2)cc1)NCC1CCC1
InChIInChI=1S/C17H24N4/c18-17(19-12-14-4-3-5-14)20-13-15-6-8-16(9-7-15)21-10-1-2-11-21/h1-2,6-9,14H,3-5,10-13H2,(H3,18,19,20)
InChIKeyYWAZOSFJCVNMPP-UHFFFAOYSA-N
MW284.41 g/mol
LogP2.27
Rot. Bonds5

About 1-(cyclobutylmethyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine

1-(cyclobutylmethyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine (PubChem CID 111816816) has the molecular formula C17H24N4 and a molecular weight of 284.41 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine
PubChem CID111816816
Molecular FormulaC17H24N4
Molecular Weight284.41 g/mol
Exact Mass284.20
IUPAC Name1-(cyclobutylmethyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine
SMILESN/C(=N\Cc1ccc(N2CC=CC2)cc1)NCC1CCC1
InChIInChI=1S/C17H24N4/c18-17(19-12-14-4-3-5-14)20-13-15-6-8-16(9-7-15)21-10-1-2-11-21/h1-2,6-9,14H,3-5,10-13H2,(H3,18,19,20)
InChIKeyYWAZOSFJCVNMPP-UHFFFAOYSA-N
XLogP2.27
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(cyclobutylmethyl)-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111068517
1-(cyclobutylmethyl)-2-[(4-fluorophenyl)methyl]guanidine
CID 111025727
1-(cyclobutylmethyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111036389
1-(cyclobutylmethyl)-2-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111051695
1-(cyclobutylmethyl)-2-[(4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide
CID 111047621
1-(cyclobutylmethyl)-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111047028
4-[[[amino-(cyclobutylmethylamino)methylidene]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide
CID 111048600
1-(cyclobutylmethyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111039023
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(cyclobutylmethyl)guanidine
CID 111049228
1-(cyclobutylmethyl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]guanidine
CID 111100969
2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-(cyclobutylmethyl)guanidine;hydroiodide
CID 111089242
1-(cyclobutylmethyl)-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine;hydroiodide
CID 111089846

Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine?
The IUPAC name of 1-(cyclobutylmethyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine (CID 111816816) is 1-(cyclobutylmethyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(cyclobutylmethyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(cyclobutylmethyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine is N/C(=N\Cc1ccc(N2CC=CC2)cc1)NCC1CCC1.
What is the InChIKey of 1-(cyclobutylmethyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine?
The InChIKey is YWAZOSFJCVNMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4/c18-17(19-12-14-4-3-5-14)20-13-15-6-8-16(9-7-15)21-10-1-2-11-21/h1-2,6-9,14H,3-5,10-13H2,(H3,18,19,20).
What are the key properties of 1-(cyclobutylmethyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine?
1-(cyclobutylmethyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine has a molecular weight of 284.41 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111816816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).