1-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine

C22H39N5 — CID 111018871

IUPAC1-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/C)NCC(c2ccc(CC)cc2)N(C)C)CC1
InChIInChI=1S/C22H39N5/c1-6-14-27-15-12-20(13-16-27)25-22(23-3)24-17-21(26(4)5)19-10-8-18(7-2)9-11-19/h8-11,20-21H,6-7,12-17H2,1-5H3,(H2,23,24,25)
InChIKeyYRLLUDOEXOTKEB-UHFFFAOYSA-N
MW373.59 g/mol
LogP2.89
Rot. Bonds8

About 1-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine

1-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine (PubChem CID 111018871) has the molecular formula C22H39N5 and a molecular weight of 373.59 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
PubChem CID111018871
Molecular FormulaC22H39N5
Molecular Weight373.59 g/mol
Exact Mass373.32
IUPAC Name1-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/C)NCC(c2ccc(CC)cc2)N(C)C)CC1
InChIInChI=1S/C22H39N5/c1-6-14-27-15-12-20(13-16-27)25-22(23-3)24-17-21(26(4)5)19-10-8-18(7-2)9-11-19/h8-11,20-21H,6-7,12-17H2,1-5H3,(H2,23,24,25)
InChIKeyYRLLUDOEXOTKEB-UHFFFAOYSA-N
XLogP2.89
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.59
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017322
1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-cyclopropyl-2-methylguanidine
CID 111549385
1-(2,2-diphenylethyl)-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019164
1-[2-(diethylamino)-2-thiophen-3-ylethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111017263
1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111016865
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019232
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019262
1-[2-(3,4-difluorophenyl)propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111499945
1-[2-[4-(dimethylamino)phenyl]ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018128
2-methyl-1-[(4-methylphenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018490
ethyl 4-[[N-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111755336
1-cyclopentyl-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine
CID 110991267

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine?
The IUPAC name of 1-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine (CID 111018871) is 1-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine.
What is the SMILES notation for 1-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine?
The canonical SMILES for 1-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine is CCCN1CCC(N/C(=N/C)NCC(c2ccc(CC)cc2)N(C)C)CC1.
What is the InChIKey of 1-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine?
The InChIKey is YRLLUDOEXOTKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5/c1-6-14-27-15-12-20(13-16-27)25-22(23-3)24-17-21(26(4)5)19-10-8-18(7-2)9-11-19/h8-11,20-21H,6-7,12-17H2,1-5H3,(H2,23,24,25).
What are the key properties of 1-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine?
1-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine has a molecular weight of 373.59 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111018871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).