1-(1-benzylpiperidin-4-yl)-2-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine

C23H39N5O — CID 111779486

IUPAC1-(1-benzylpiperidin-4-yl)-2-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine
SMILESCCN/C(=N\CC1(N(C)C)CCOCC1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H39N5O/c1-4-24-22(25-19-23(27(2)3)12-16-29-17-13-23)26-21-10-14-28(15-11-21)18-20-8-6-5-7-9-20/h5-9,21H,4,10-19H2,1-3H3,(H2,24,25,26)
InChIKeyUOXOUEGTFQOUFG-UHFFFAOYSA-N
MW401.60 g/mol
LogP2.32
Rot. Bonds7

About 1-(1-benzylpiperidin-4-yl)-2-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine

1-(1-benzylpiperidin-4-yl)-2-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine (PubChem CID 111779486) has the molecular formula C23H39N5O and a molecular weight of 401.60 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-2-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-2-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine
PubChem CID111779486
Molecular FormulaC23H39N5O
Molecular Weight401.60 g/mol
Exact Mass401.32
IUPAC Name1-(1-benzylpiperidin-4-yl)-2-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine
SMILESCCN/C(=N\CC1(N(C)C)CCOCC1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H39N5O/c1-4-24-22(25-19-23(27(2)3)12-16-29-17-13-23)26-21-10-14-28(15-11-21)18-20-8-6-5-7-9-20/h5-9,21H,4,10-19H2,1-3H3,(H2,24,25,26)
InChIKeyUOXOUEGTFQOUFG-UHFFFAOYSA-N
XLogP2.32
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.60
LogP ≤ 52.32
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-benzylpiperidin-4-yl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine
CID 110986002
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine;hydroiodide
CID 111548964
1-[[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571054
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110987017
1-(1-benzylpiperidin-4-yl)-2-[2-(diethylamino)ethyl]-3-ethylguanidine;hydroiodide
CID 110986373
1-(1-benzylpiperidin-4-yl)-2-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethylguanidine
CID 110986460
1-(1-benzylpiperidin-4-yl)-2-[2-[cyclopropyl(methyl)amino]propyl]-3-ethylguanidine
CID 110987066
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine
CID 110986774
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 110987589
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110986773
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110986781
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 110987259

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-2-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-2-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine (CID 111779486) is 1-(1-benzylpiperidin-4-yl)-2-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-2-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-2-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine is CCN/C(=N\CC1(N(C)C)CCOCC1)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-2-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine?
The InChIKey is UOXOUEGTFQOUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O/c1-4-24-22(25-19-23(27(2)3)12-16-29-17-13-23)26-21-10-14-28(15-11-21)18-20-8-6-5-7-9-20/h5-9,21H,4,10-19H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-2-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine?
1-(1-benzylpiperidin-4-yl)-2-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine has a molecular weight of 401.60 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-2-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine is sourced from PubChem (CID 111779486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).