1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine

C21H34N4O — CID 110986002

IUPAC1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine
SMILESCCN/C(=N\CC1(O)CCCC1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H34N4O/c1-2-22-20(23-17-21(26)12-6-7-13-21)24-19-10-14-25(15-11-19)16-18-8-4-3-5-9-18/h3-5,8-9,19,26H,2,6-7,10-17H2,1H3,(H2,22,23,24)
InChIKeyKAVSPMBJMGNFJN-UHFFFAOYSA-N
MW358.53 g/mol
LogP2.51
Rot. Bonds6

About 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine

1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine (PubChem CID 110986002) has the molecular formula C21H34N4O and a molecular weight of 358.53 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine
PubChem CID110986002
Molecular FormulaC21H34N4O
Molecular Weight358.53 g/mol
Exact Mass358.27
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine
SMILESCCN/C(=N\CC1(O)CCCC1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H34N4O/c1-2-22-20(23-17-21(26)12-6-7-13-21)24-19-10-14-25(15-11-19)16-18-8-4-3-5-9-18/h3-5,8-9,19,26H,2,6-7,10-17H2,1H3,(H2,22,23,24)
InChIKeyKAVSPMBJMGNFJN-UHFFFAOYSA-N
XLogP2.51
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 52.51
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-benzylpiperidin-4-yl)-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine;hydroiodide
CID 111548964
1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111990084
1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-[1-[(3-methylphenyl)methyl]piperidin-4-yl]guanidine
CID 111990459
1-ethyl-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide
CID 111990416
1-(1-benzylpiperidin-4-yl)-2-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine
CID 111779486
1-[[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571054
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111995028
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine
CID 111994159
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 110987259
1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-2-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide
CID 111997536
2-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide
CID 110986260
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-(1-phenylpiperidin-3-yl)guanidine
CID 111995287

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine (CID 110986002) is 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine is CCN/C(=N\CC1(O)CCCC1)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine?
The InChIKey is KAVSPMBJMGNFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O/c1-2-22-20(23-17-21(26)12-6-7-13-21)24-19-10-14-25(15-11-19)16-18-8-4-3-5-9-18/h3-5,8-9,19,26H,2,6-7,10-17H2,1H3,(H2,22,23,24).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine?
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine has a molecular weight of 358.53 g/mol, XLogP of 2.51, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine is sourced from PubChem (CID 110986002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).