1-[2-(3,5-dichlorophenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine

C18H28Cl2N4 — CID 111017431

IUPAC1-[2-(3,5-dichlorophenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/C)NCCc2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C18H28Cl2N4/c1-3-8-24-9-5-17(6-10-24)23-18(21-2)22-7-4-14-11-15(19)13-16(20)12-14/h11-13,17H,3-10H2,1-2H3,(H2,21,22,23)
InChIKeyPTQXRUVEEVSZLS-UHFFFAOYSA-N
MW371.36 g/mol
LogP3.58
Rot. Bonds6

About 1-[2-(3,5-dichlorophenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine

1-[2-(3,5-dichlorophenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine (PubChem CID 111017431) has the molecular formula C18H28Cl2N4 and a molecular weight of 371.36 g/mol. Its IUPAC name is 1-[2-(3,5-dichlorophenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name1-[2-(3,5-dichlorophenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
PubChem CID111017431
Molecular FormulaC18H28Cl2N4
Molecular Weight371.36 g/mol
Exact Mass370.17
IUPAC Name1-[2-(3,5-dichlorophenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/C)NCCc2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C18H28Cl2N4/c1-3-8-24-9-5-17(6-10-24)23-18(21-2)22-7-4-14-11-15(19)13-16(20)12-14/h11-13,17H,3-10H2,1-2H3,(H2,21,22,23)
InChIKeyPTQXRUVEEVSZLS-UHFFFAOYSA-N
XLogP3.58
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 53.58
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-[2-(4-chlorophenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018446
1-[2-[4-(dimethylamino)phenyl]ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018128
1-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111020023
ethyl 4-[[N-[2-(3,5-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328991
2-methyl-1-(3-phenylpropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018452
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018460
2-methyl-1-(2-naphthalen-1-ylethyl)-3-(1-propylpiperidin-4-yl)guanidine
CID 111017595
1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111760353
2-methyl-1-(1-propylpiperidin-4-yl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111019371
1-[3-(3,4-dimethoxyphenyl)propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017626
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111196874
1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019316

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dichlorophenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine?
The IUPAC name of 1-[2-(3,5-dichlorophenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine (CID 111017431) is 1-[2-(3,5-dichlorophenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine.
What is the SMILES notation for 1-[2-(3,5-dichlorophenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine?
The canonical SMILES for 1-[2-(3,5-dichlorophenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine is CCCN1CCC(N/C(=N/C)NCCc2cc(Cl)cc(Cl)c2)CC1.
What is the InChIKey of 1-[2-(3,5-dichlorophenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine?
The InChIKey is PTQXRUVEEVSZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28Cl2N4/c1-3-8-24-9-5-17(6-10-24)23-18(21-2)22-7-4-14-11-15(19)13-16(20)12-14/h11-13,17H,3-10H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[2-(3,5-dichlorophenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine?
1-[2-(3,5-dichlorophenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine has a molecular weight of 371.36 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dichlorophenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111017431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).