2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine

C20H35N5O — CID 111400439

IUPAC2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
SMILESC/N=C(\NCCCOCC(C)C)NCc1ccnc(N2CCCCC2)c1
InChIInChI=1S/C20H35N5O/c1-17(2)16-26-13-7-9-23-20(21-3)24-15-18-8-10-22-19(14-18)25-11-5-4-6-12-25/h8,10,14,17H,4-7,9,11-13,15-16H2,1-3H3,(H2,21,23,24)
InChIKeyLOHQCWYCDZPPNX-UHFFFAOYSA-N
MW361.53 g/mol
LogP2.80
Rot. Bonds9

About 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine

2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine (PubChem CID 111400439) has the molecular formula C20H35N5O and a molecular weight of 361.53 g/mol. Its IUPAC name is 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
PubChem CID111400439
Molecular FormulaC20H35N5O
Molecular Weight361.53 g/mol
Exact Mass361.28
IUPAC Name2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
SMILESC/N=C(\NCCCOCC(C)C)NCc1ccnc(N2CCCCC2)c1
InChIInChI=1S/C20H35N5O/c1-17(2)16-26-13-7-9-23-20(21-3)24-15-18-8-10-22-19(14-18)25-11-5-4-6-12-25/h8,10,14,17H,4-7,9,11-13,15-16H2,1-3H3,(H2,21,23,24)
InChIKeyLOHQCWYCDZPPNX-UHFFFAOYSA-N
XLogP2.80
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-ethoxypropyl)-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111225129
1-(3-ethoxypropyl)-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111225128
2-methyl-1-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111965254
1-butyl-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111150623
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111768409
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111761883
1-(2-cycloheptyloxyethyl)-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111575715
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111760424
1-[(2-ethoxy-4-pyridinyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401693
2-methyl-1-(4-methylsulfanylbutyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111627566
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
CID 111990547
1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111400474

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine (CID 111400439) is 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine is C/N=C(\NCCCOCC(C)C)NCc1ccnc(N2CCCCC2)c1.
What is the InChIKey of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine?
The InChIKey is LOHQCWYCDZPPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O/c1-17(2)16-26-13-7-9-23-20(21-3)24-15-18-8-10-22-19(14-18)25-11-5-4-6-12-25/h8,10,14,17H,4-7,9,11-13,15-16H2,1-3H3,(H2,21,23,24).
What are the key properties of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine?
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine has a molecular weight of 361.53 g/mol, XLogP of 2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111400439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).