1-[1-(2,4-dichlorophenyl)ethyl]-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine

C18H28Cl2N4 — CID 111086387

IUPAC1-[1-(2,4-dichlorophenyl)ethyl]-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
SMILESCC(N/C(N)=N/CC1CCCN(C(C)C)C1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H28Cl2N4/c1-12(2)24-8-4-5-14(11-24)10-22-18(21)23-13(3)16-7-6-15(19)9-17(16)20/h6-7,9,12-14H,4-5,8,10-11H2,1-3H3,(H3,21,22,23)
InChIKeyOOAHTYUYADRTKN-UHFFFAOYSA-N
MW371.36 g/mol
LogP4.08
Rot. Bonds5

About 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine

1-[1-(2,4-dichlorophenyl)ethyl]-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine (PubChem CID 111086387) has the molecular formula C18H28Cl2N4 and a molecular weight of 371.36 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[1-(2,4-dichlorophenyl)ethyl]-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
PubChem CID111086387
Molecular FormulaC18H28Cl2N4
Molecular Weight371.36 g/mol
Exact Mass370.17
IUPAC Name1-[1-(2,4-dichlorophenyl)ethyl]-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
SMILESCC(N/C(N)=N/CC1CCCN(C(C)C)C1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H28Cl2N4/c1-12(2)24-8-4-5-14(11-24)10-22-18(21)23-13(3)16-7-6-15(19)9-17(16)20/h6-7,9,12-14H,4-5,8,10-11H2,1-3H3,(H3,21,22,23)
InChIKeyOOAHTYUYADRTKN-UHFFFAOYSA-N
XLogP4.08
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-propan-2-yl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111086324
1-[1-(2,4-dichlorophenyl)ethyl]-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine
CID 111057144
1-(3-chloro-4-methoxyphenyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111086374
1-tert-butyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111086316
1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111070289
1-[1-(2,4-dichlorophenyl)ethyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111059818
2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide
CID 111810063
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(1-hydroxycyclopentyl)methyl]guanidine
CID 111088685
1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111023048
1-(3-propan-2-ylphenyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111086361
2-[3-(cyclopropylmethoxy)propyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide
CID 111035285
1-[1-(2,4-dichlorophenyl)ethyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111072699

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine?
The IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine (CID 111086387) is 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine?
The canonical SMILES for 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine is CC(N/C(N)=N/CC1CCCN(C(C)C)C1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine?
The InChIKey is OOAHTYUYADRTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28Cl2N4/c1-12(2)24-8-4-5-14(11-24)10-22-18(21)23-13(3)16-7-6-15(19)9-17(16)20/h6-7,9,12-14H,4-5,8,10-11H2,1-3H3,(H3,21,22,23).
What are the key properties of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine?
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine has a molecular weight of 371.36 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine is sourced from PubChem (CID 111086387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).