1-(4-methylphenyl)-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine

C18H28N4O — CID 111804037

IUPAC1-(4-methylphenyl)-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
SMILESCc1ccc(N/C(N)=N/CC2(N3CCCC3)CCOCC2)cc1
InChIInChI=1S/C18H28N4O/c1-15-4-6-16(7-5-15)21-17(19)20-14-18(8-12-23-13-9-18)22-10-2-3-11-22/h4-7H,2-3,8-14H2,1H3,(H3,19,20,21)
InChIKeyHXTFHXBCHAVDTB-UHFFFAOYSA-N
MW316.45 g/mol
LogP2.37
Rot. Bonds4

About 1-(4-methylphenyl)-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine

1-(4-methylphenyl)-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine (PubChem CID 111804037) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
PubChem CID111804037
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name1-(4-methylphenyl)-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
SMILESCc1ccc(N/C(N)=N/CC2(N3CCCC3)CCOCC2)cc1
InChIInChI=1S/C18H28N4O/c1-15-4-6-16(7-5-15)21-17(19)20-14-18(8-12-23-13-9-18)22-10-2-3-11-22/h4-7H,2-3,8-14H2,1H3,(H3,19,20,21)
InChIKeyHXTFHXBCHAVDTB-UHFFFAOYSA-N
XLogP2.37
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(4-methyloxan-4-yl)methyl]-1-phenylguanidine
CID 113252878
2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
CID 119123964
2-[(4-methylphenyl)methyl]-1-phenyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
CID 111804079
2-[(1-ethylcyclobutyl)methyl]-1-(4-methylphenyl)guanidine
CID 111969294
1-cyclopentyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide
CID 119146934
1-(3,4-dimethoxyphenyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111821084
2-[(1-ethylcyclobutyl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111969293
1-(3,4-dimethylphenyl)-2-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide
CID 111067617
1-(4-methylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
CID 111080873
2-(3-methyl-2-morpholin-4-ylbutyl)-1-(4-methylphenyl)guanidine;hydroiodide
CID 75532885
1-(3,5-dimethylphenyl)-2-[(4-methylsulfonyloxan-4-yl)methyl]guanidine
CID 111815970
1-(4-methylphenyl)-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine
CID 111042523

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine?
The IUPAC name of 1-(4-methylphenyl)-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine (CID 111804037) is 1-(4-methylphenyl)-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine.
What is the SMILES notation for 1-(4-methylphenyl)-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine?
The canonical SMILES for 1-(4-methylphenyl)-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine is Cc1ccc(N/C(N)=N/CC2(N3CCCC3)CCOCC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine?
The InChIKey is HXTFHXBCHAVDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O/c1-15-4-6-16(7-5-15)21-17(19)20-14-18(8-12-23-13-9-18)22-10-2-3-11-22/h4-7H,2-3,8-14H2,1H3,(H3,19,20,21).
What are the key properties of 1-(4-methylphenyl)-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine?
1-(4-methylphenyl)-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine has a molecular weight of 316.45 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine is sourced from PubChem (CID 111804037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).