1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]guanidine

C20H32N4O — CID 122082232

IUPAC1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]guanidine
SMILESCCN1CCCC1CN/C(N)=N/CC1(O)C2C3CC4C5C3CC2C5C41
InChIInChI=1S/C20H32N4O/c1-2-24-5-3-4-10(24)8-22-19(21)23-9-20(25)17-12-7-13-15-11(12)6-14(17)16(15)18(13)20/h10-18,25H,2-9H2,1H3,(H3,21,22,23)
InChIKeySPBPMYYQGVKNOX-UHFFFAOYSA-N
MW344.50 g/mol
LogP0.88
Rot. Bonds5

About 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]guanidine

1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]guanidine (PubChem CID 122082232) has the molecular formula C20H32N4O and a molecular weight of 344.50 g/mol. Its IUPAC name is 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]guanidine.

Molecular Properties

Compound Name1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]guanidine
PubChem CID122082232
Molecular FormulaC20H32N4O
Molecular Weight344.50 g/mol
Exact Mass344.26
IUPAC Name1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]guanidine
SMILESCCN1CCCC1CN/C(N)=N/CC1(O)C2C3CC4C5C3CC2C5C41
InChIInChI=1S/C20H32N4O/c1-2-24-5-3-4-10(24)8-22-19(21)23-9-20(25)17-12-7-13-15-11(12)6-14(17)16(15)18(13)20/h10-18,25H,2-9H2,1H3,(H3,21,22,23)
InChIKeySPBPMYYQGVKNOX-UHFFFAOYSA-N
XLogP0.88
TPSA73.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 50.88
H-Bond Donors ≤ 53
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

1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(1-propan-2-ylcyclopropyl)methyl]guanidine
CID 111970324
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]guanidine
CID 111911816
2-[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N-propylacetamide
CID 111032192
2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111025935
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111024399
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(1-hydroxycyclopentyl)methyl]guanidine
CID 111260913
2-[(2-ethylphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111817670
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(1-hydroxycyclohexyl)methyl]guanidine
CID 111261925
2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111090122
2-[(4-tert-butylphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111045482
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111065950
2-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]cyclopropane-1-carboxamide
CID 114995304

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]guanidine?
The IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]guanidine (CID 122082232) is 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]guanidine.
What is the SMILES notation for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]guanidine?
The canonical SMILES for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]guanidine is CCN1CCCC1CN/C(N)=N/CC1(O)C2C3CC4C5C3CC2C5C41.
What is the InChIKey of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]guanidine?
The InChIKey is SPBPMYYQGVKNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O/c1-2-24-5-3-4-10(24)8-22-19(21)23-9-20(25)17-12-7-13-15-11(12)6-14(17)16(15)18(13)20/h10-18,25H,2-9H2,1H3,(H3,21,22,23).
What are the key properties of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]guanidine?
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]guanidine has a molecular weight of 344.50 g/mol, XLogP of 0.88, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]guanidine is sourced from PubChem (CID 122082232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).