2-methyl-1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine

C25H37N5O2 — CID 111019441

IUPAC2-methyl-1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCOc1ccc(Oc2ncccc2CN/C(=N\C)NC2CCN(CCC)CC2)cc1
InChIInChI=1S/C25H37N5O2/c1-4-15-30-16-12-21(13-17-30)29-25(26-3)28-19-20-7-6-14-27-24(20)32-23-10-8-22(9-11-23)31-18-5-2/h6-11,14,21H,4-5,12-13,15-19H2,1-3H3,(H2,26,28,29)
InChIKeyLRTXLZDUQKVPLB-UHFFFAOYSA-N
MW439.60 g/mol
LogP4.20
Rot. Bonds10

About 2-methyl-1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine

2-methyl-1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine (PubChem CID 111019441) has the molecular formula C25H37N5O2 and a molecular weight of 439.60 g/mol. Its IUPAC name is 2-methyl-1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine
PubChem CID111019441
Molecular FormulaC25H37N5O2
Molecular Weight439.60 g/mol
Exact Mass439.29
IUPAC Name2-methyl-1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCOc1ccc(Oc2ncccc2CN/C(=N\C)NC2CCN(CCC)CC2)cc1
InChIInChI=1S/C25H37N5O2/c1-4-15-30-16-12-21(13-17-30)29-25(26-3)28-19-20-7-6-14-27-24(20)32-23-10-8-22(9-11-23)31-18-5-2/h6-11,14,21H,4-5,12-13,15-19H2,1-3H3,(H2,26,28,29)
InChIKeyLRTXLZDUQKVPLB-UHFFFAOYSA-N
XLogP4.20
TPSA71.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-methyl-1-(2-methylcyclopropyl)-3-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine
CID 111963613
ethyl 4-[[N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329982
2-methyl-1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110970637
2-methyl-1-(1-propylpiperidin-4-yl)-3-(2-pyridin-3-yloxyethyl)guanidine
CID 111834531
2-methyl-1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111953194
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine
CID 111404623
1-[2-(4-bromophenoxy)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111018125
1-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
CID 111019374
1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017070
1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909649
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 110985405
2-methyl-1-[4-(4-methylphenoxy)butyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017602

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine?
The IUPAC name of 2-methyl-1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine (CID 111019441) is 2-methyl-1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine.
What is the SMILES notation for 2-methyl-1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine?
The canonical SMILES for 2-methyl-1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine is CCCOc1ccc(Oc2ncccc2CN/C(=N\C)NC2CCN(CCC)CC2)cc1.
What is the InChIKey of 2-methyl-1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine?
The InChIKey is LRTXLZDUQKVPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O2/c1-4-15-30-16-12-21(13-17-30)29-25(26-3)28-19-20-7-6-14-27-24(20)32-23-10-8-22(9-11-23)31-18-5-2/h6-11,14,21H,4-5,12-13,15-19H2,1-3H3,(H2,26,28,29).
What are the key properties of 2-methyl-1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine?
2-methyl-1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine has a molecular weight of 439.60 g/mol, XLogP of 4.20, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111019441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).