1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine

C22H31N5O — CID 111909649

IUPAC1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
SMILESCCCCOc1ncccc1CN/C(=N\C)NC1CCN(c2ccccc2)C1
InChIInChI=1S/C22H31N5O/c1-3-4-15-28-21-18(9-8-13-24-21)16-25-22(23-2)26-19-12-14-27(17-19)20-10-6-5-7-11-20/h5-11,13,19H,3-4,12,14-17H2,1-2H3,(H2,23,25,26)
InChIKeyAMISXJZCXMQGNC-UHFFFAOYSA-N
MW381.52 g/mol
LogP3.20
Rot. Bonds8

About 1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine

1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine (PubChem CID 111909649) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is 1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine.

Molecular Properties

Compound Name1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
PubChem CID111909649
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC Name1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
SMILESCCCCOc1ncccc1CN/C(=N\C)NC1CCN(c2ccccc2)C1
InChIInChI=1S/C22H31N5O/c1-3-4-15-28-21-18(9-8-13-24-21)16-25-22(23-2)26-19-12-14-27(17-19)20-10-6-5-7-11-20/h5-11,13,19H,3-4,12,14-17H2,1-2H3,(H2,23,25,26)
InChIKeyAMISXJZCXMQGNC-UHFFFAOYSA-N
XLogP3.20
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(2-methoxyphenyl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909699
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111922050
ethyl 4-[[N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329982
2-methyl-1-[(2-methylpyrimidin-4-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 119149785
1-[(2-butoxy-3-pyridinyl)methyl]-3-butyl-2-methylguanidine
CID 111150836
1-(isoquinolin-1-ylmethyl)-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909667
1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910218
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 110985405
2-methyl-1-[(4-methylphenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909703
1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968267
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910000
2-methyl-1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111019441

Frequently Asked Questions

What is the IUPAC name of 1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine?
The IUPAC name of 1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine (CID 111909649) is 1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine.
What is the SMILES notation for 1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine?
The canonical SMILES for 1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine is CCCCOc1ncccc1CN/C(=N\C)NC1CCN(c2ccccc2)C1.
What is the InChIKey of 1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine?
The InChIKey is AMISXJZCXMQGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O/c1-3-4-15-28-21-18(9-8-13-24-21)16-25-22(23-2)26-19-12-14-27(17-19)20-10-6-5-7-11-20/h5-11,13,19H,3-4,12,14-17H2,1-2H3,(H2,23,25,26).
What are the key properties of 1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine?
1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine has a molecular weight of 381.52 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine is sourced from PubChem (CID 111909649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).