1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine

C20H35N5O — CID 111971180

IUPAC1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCCC2)nc1)NCCOCCC(C)C
InChIInChI=1S/C20H35N5O/c1-4-21-20(22-10-14-26-13-9-17(2)3)24-16-18-7-8-19(23-15-18)25-11-5-6-12-25/h7-8,15,17H,4-6,9-14,16H2,1-3H3,(H2,21,22,24)
InChIKeyAZQIIUNXJVGYTC-UHFFFAOYSA-N
MW361.53 g/mol
LogP2.80
Rot. Bonds10

About 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine

1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine (PubChem CID 111971180) has the molecular formula C20H35N5O and a molecular weight of 361.53 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
PubChem CID111971180
Molecular FormulaC20H35N5O
Molecular Weight361.53 g/mol
Exact Mass361.28
IUPAC Name1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCCC2)nc1)NCCOCCC(C)C
InChIInChI=1S/C20H35N5O/c1-4-21-20(22-10-14-26-13-9-17(2)3)24-16-18-7-8-19(23-15-18)25-11-5-6-12-25/h7-8,15,17H,4-6,9-14,16H2,1-3H3,(H2,21,22,24)
InChIKeyAZQIIUNXJVGYTC-UHFFFAOYSA-N
XLogP2.80
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 52.80
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

2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-[2-(2-butoxyethoxy)ethyl]-3-ethylguanidine
CID 111693404
1-ethyl-3-(5-methylhexan-2-yl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111204124
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111971862
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1,3-diethylguanidine;hydroiodide
CID 110925737
1-ethyl-3-propan-2-yl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111127196
2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111970813
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111946128
1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111403383
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416884
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide
CID 111392808
1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111678638
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide
CID 110964184

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine (CID 111971180) is 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine is CCN/C(=N\Cc1ccc(N2CCCC2)nc1)NCCOCCC(C)C.
What is the InChIKey of 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine?
The InChIKey is AZQIIUNXJVGYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O/c1-4-21-20(22-10-14-26-13-9-17(2)3)24-16-18-7-8-19(23-15-18)25-11-5-6-12-25/h7-8,15,17H,4-6,9-14,16H2,1-3H3,(H2,21,22,24).
What are the key properties of 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine?
1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine has a molecular weight of 361.53 g/mol, XLogP of 2.80, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111971180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).