2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine

C24H35N5O — CID 111992787

IUPAC2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine
SMILESC/N=C(\NCCc1ccc(OCC(C)C)cc1)NC1CCN(c2ccccn2)CC1
InChIInChI=1S/C24H35N5O/c1-19(2)18-30-22-9-7-20(8-10-22)11-15-27-24(25-3)28-21-12-16-29(17-13-21)23-6-4-5-14-26-23/h4-10,14,19,21H,11-13,15-18H2,1-3H3,(H2,25,27,28)
InChIKeyDYVBVFUWJGQVSU-UHFFFAOYSA-N
MW409.58 g/mol
LogP3.49
Rot. Bonds8

About 2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine

2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine (PubChem CID 111992787) has the molecular formula C24H35N5O and a molecular weight of 409.58 g/mol. Its IUPAC name is 2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine
PubChem CID111992787
Molecular FormulaC24H35N5O
Molecular Weight409.58 g/mol
Exact Mass409.28
IUPAC Name2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine
SMILESC/N=C(\NCCc1ccc(OCC(C)C)cc1)NC1CCN(c2ccccn2)CC1
InChIInChI=1S/C24H35N5O/c1-19(2)18-30-22-9-7-20(8-10-22)11-15-27-24(25-3)28-21-12-16-29(17-13-21)23-6-4-5-14-26-23/h4-10,14,19,21H,11-13,15-18H2,1-3H3,(H2,25,27,28)
InChIKeyDYVBVFUWJGQVSU-UHFFFAOYSA-N
XLogP3.49
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.58
LogP ≤ 53.49
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

2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine;hydroiodide
CID 111992000
2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111765562
1-(1-cyclopentylpiperidin-4-yl)-2-methyl-3-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide
CID 111992068
N-cyclopropyl-2-[4-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]phenoxy]acetamide
CID 111219727
1-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine
CID 110054786
2-methyl-1-[(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)methyl]-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 119159726
2-[3-[[[N'-methyl-N-(1-pyridin-2-ylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111992788
1-cyclopentyl-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide
CID 110990770
2-methyl-1-(naphthalen-1-ylmethyl)-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111978085
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide
CID 111910502
1-cyclopentyl-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 110991193
1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111992168

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine?
The IUPAC name of 2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine (CID 111992787) is 2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine.
What is the SMILES notation for 2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine?
The canonical SMILES for 2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine is C/N=C(\NCCc1ccc(OCC(C)C)cc1)NC1CCN(c2ccccn2)CC1.
What is the InChIKey of 2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine?
The InChIKey is DYVBVFUWJGQVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O/c1-19(2)18-30-22-9-7-20(8-10-22)11-15-27-24(25-3)28-21-12-16-29(17-13-21)23-6-4-5-14-26-23/h4-10,14,19,21H,11-13,15-18H2,1-3H3,(H2,25,27,28).
What are the key properties of 2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine?
2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine has a molecular weight of 409.58 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111992787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).