1-ethyl-2-(naphthalen-1-ylmethyl)-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide

C24H35IN4O — CID 111978435

IUPAC1-ethyl-2-(naphthalen-1-ylmethyl)-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc2ccccc12)NC1CCN(CC2CCOC2)CC1.I
InChIInChI=1S/C24H34N4O.HI/c1-2-25-24(26-16-21-8-5-7-20-6-3-4-9-23(20)21)27-22-10-13-28(14-11-22)17-19-12-15-29-18-19;/h3-9,19,22H,2,10-18H2,1H3,(H2,25,26,27);1H
InChIKeyBHGXUXCPEFKREQ-UHFFFAOYSA-N
MW522.48 g/mol
LogP4.01
Rot. Bonds6

About 1-ethyl-2-(naphthalen-1-ylmethyl)-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide

1-ethyl-2-(naphthalen-1-ylmethyl)-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide (PubChem CID 111978435) has the molecular formula C24H35IN4O and a molecular weight of 522.48 g/mol. Its IUPAC name is 1-ethyl-2-(naphthalen-1-ylmethyl)-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(naphthalen-1-ylmethyl)-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide
PubChem CID111978435
Molecular FormulaC24H35IN4O
Molecular Weight522.48 g/mol
Exact Mass522.19
IUPAC Name1-ethyl-2-(naphthalen-1-ylmethyl)-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc2ccccc12)NC1CCN(CC2CCOC2)CC1.I
InChIInChI=1S/C24H34N4O.HI/c1-2-25-24(26-16-21-8-5-7-20-6-3-4-9-23(20)21)27-22-10-13-28(14-11-22)17-19-12-15-29-18-19;/h3-9,19,22H,2,10-18H2,1H3,(H2,25,26,27);1H
InChIKeyBHGXUXCPEFKREQ-UHFFFAOYSA-N
XLogP4.01
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.48
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-(naphthalen-1-ylmethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111319023
1-ethyl-2-(naphthalen-1-ylmethyl)-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine
CID 111978008
4-[[N-ethyl-N'-(naphthalen-1-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxamide
CID 111978110
N-[2-[[ethylamino-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]methylidene]amino]ethyl]-2-hydroxybenzamide
CID 111997423
1-ethyl-2-(naphthalen-1-ylmethyl)-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111978079
1-ethyl-2-(2-ethylbutyl)-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine
CID 111997151
1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine
CID 111995419
1-cyclopropyl-3-ethyl-2-(2-naphthalen-1-ylethyl)guanidine;hydroiodide
CID 110988159
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110987017
N-ethyl-3-(morpholin-4-ylmethyl)-N'-(naphthalen-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111978501
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine
CID 109406090
1-ethyl-3-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]-2-(naphthalen-1-ylmethyl)guanidine
CID 111978208

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(naphthalen-1-ylmethyl)-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(naphthalen-1-ylmethyl)-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide (CID 111978435) is 1-ethyl-2-(naphthalen-1-ylmethyl)-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(naphthalen-1-ylmethyl)-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(naphthalen-1-ylmethyl)-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc2ccccc12)NC1CCN(CC2CCOC2)CC1.I.
What is the InChIKey of 1-ethyl-2-(naphthalen-1-ylmethyl)-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide?
The InChIKey is BHGXUXCPEFKREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O.HI/c1-2-25-24(26-16-21-8-5-7-20-6-3-4-9-23(20)21)27-22-10-13-28(14-11-22)17-19-12-15-29-18-19;/h3-9,19,22H,2,10-18H2,1H3,(H2,25,26,27);1H.
What are the key properties of 1-ethyl-2-(naphthalen-1-ylmethyl)-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide?
1-ethyl-2-(naphthalen-1-ylmethyl)-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide has a molecular weight of 522.48 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(naphthalen-1-ylmethyl)-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide is sourced from PubChem (CID 111978435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).