1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methyl]guanidine

C20H35N5O — CID 111808164

IUPAC1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methyl]guanidine
SMILESCCN1CCCC1CN/C(N)=N/Cc1ccnc(OC(C)CC(C)C)c1
InChIInChI=1S/C20H35N5O/c1-5-25-10-6-7-18(25)14-24-20(21)23-13-17-8-9-22-19(12-17)26-16(4)11-15(2)3/h8-9,12,15-16,18H,5-7,10-11,13-14H2,1-4H3,(H3,21,23,24)
InChIKeyRWGJQKXWOIRGGI-UHFFFAOYSA-N
MW361.53 g/mol
LogP2.78
Rot. Bonds9

About 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methyl]guanidine

1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methyl]guanidine (PubChem CID 111808164) has the molecular formula C20H35N5O and a molecular weight of 361.53 g/mol. Its IUPAC name is 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methyl]guanidine
PubChem CID111808164
Molecular FormulaC20H35N5O
Molecular Weight361.53 g/mol
Exact Mass361.28
IUPAC Name1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methyl]guanidine
SMILESCCN1CCCC1CN/C(N)=N/Cc1ccnc(OC(C)CC(C)C)c1
InChIInChI=1S/C20H35N5O/c1-5-25-10-6-7-18(25)14-24-20(21)23-13-17-8-9-22-19(12-17)26-16(4)11-15(2)3/h8-9,12,15-16,18H,5-7,10-11,13-14H2,1-4H3,(H3,21,23,24)
InChIKeyRWGJQKXWOIRGGI-UHFFFAOYSA-N
XLogP2.78
TPSA75.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111049072
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluorophenyl)methyl]guanidine
CID 111044154
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide
CID 111044153
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111024399
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-methoxy-3-methylphenyl)methyl]guanidine
CID 111095756
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111805061
methyl 5-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]-2-methoxybenzoate
CID 111063857
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine
CID 111817052
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111098004
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluoro-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111067081
2-[(3-butoxyphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111049533
2-[(4-tert-butylphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111045482

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methyl]guanidine?
The IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methyl]guanidine (CID 111808164) is 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methyl]guanidine is CCN1CCCC1CN/C(N)=N/Cc1ccnc(OC(C)CC(C)C)c1.
What is the InChIKey of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methyl]guanidine?
The InChIKey is RWGJQKXWOIRGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O/c1-5-25-10-6-7-18(25)14-24-20(21)23-13-17-8-9-22-19(12-17)26-16(4)11-15(2)3/h8-9,12,15-16,18H,5-7,10-11,13-14H2,1-4H3,(H3,21,23,24).
What are the key properties of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methyl]guanidine?
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methyl]guanidine has a molecular weight of 361.53 g/mol, XLogP of 2.78, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111808164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).