1-ethyl-2-[2-(1-methylpiperidin-4-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine

C21H36N4 — CID 111172193

IUPAC1-ethyl-2-[2-(1-methylpiperidin-4-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine
SMILESCCN/C(=N\CCC1CCN(C)CC1)NC(C)CCc1ccccc1
InChIInChI=1S/C21H36N4/c1-4-22-21(23-15-12-20-13-16-25(3)17-14-20)24-18(2)10-11-19-8-6-5-7-9-19/h5-9,18,20H,4,10-17H2,1-3H3,(H2,22,23,24)
InChIKeyDTMFXBDCCZAFHN-UHFFFAOYSA-N
MW344.55 g/mol
LogP3.29
Rot. Bonds8

About 1-ethyl-2-[2-(1-methylpiperidin-4-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine

1-ethyl-2-[2-(1-methylpiperidin-4-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine (PubChem CID 111172193) has the molecular formula C21H36N4 and a molecular weight of 344.55 g/mol. Its IUPAC name is 1-ethyl-2-[2-(1-methylpiperidin-4-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(1-methylpiperidin-4-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine
PubChem CID111172193
Molecular FormulaC21H36N4
Molecular Weight344.55 g/mol
Exact Mass344.29
IUPAC Name1-ethyl-2-[2-(1-methylpiperidin-4-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine
SMILESCCN/C(=N\CCC1CCN(C)CC1)NC(C)CCc1ccccc1
InChIInChI=1S/C21H36N4/c1-4-22-21(23-15-12-20-13-16-25(3)17-14-20)24-18(2)10-11-19-8-6-5-7-9-19/h5-9,18,20H,4,10-17H2,1-3H3,(H2,22,23,24)
InChIKeyDTMFXBDCCZAFHN-UHFFFAOYSA-N
XLogP3.29
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.55
LogP ≤ 53.29
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-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(4-phenylbutan-2-yl)guanidine
CID 111789144
1-ethyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-(4-phenylbutan-2-yl)guanidine
CID 111172137
1-ethyl-3-(4-phenylbutan-2-yl)-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111171954
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172842
1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172208
2-(2-cyclopropylethyl)-1-ethyl-3-(2-phenylethyl)guanidine
CID 111604893
1-ethyl-2-(2-ethylsulfonylethyl)-3-(4-phenylbutan-2-yl)guanidine
CID 111171873
2-(3-ethoxypropyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172620
1-[3-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111172031
1-methyl-N-(4-phenylbutan-2-yl)pyrrolidin-3-amine
CID 61461386
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111340926
2-[2-(1-methylpiperidin-4-yl)ethyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111085392

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(1-methylpiperidin-4-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine?
The IUPAC name of 1-ethyl-2-[2-(1-methylpiperidin-4-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine (CID 111172193) is 1-ethyl-2-[2-(1-methylpiperidin-4-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(1-methylpiperidin-4-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine?
The canonical SMILES for 1-ethyl-2-[2-(1-methylpiperidin-4-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine is CCN/C(=N\CCC1CCN(C)CC1)NC(C)CCc1ccccc1.
What is the InChIKey of 1-ethyl-2-[2-(1-methylpiperidin-4-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine?
The InChIKey is DTMFXBDCCZAFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4/c1-4-22-21(23-15-12-20-13-16-25(3)17-14-20)24-18(2)10-11-19-8-6-5-7-9-19/h5-9,18,20H,4,10-17H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-[2-(1-methylpiperidin-4-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine?
1-ethyl-2-[2-(1-methylpiperidin-4-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine has a molecular weight of 344.55 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(1-methylpiperidin-4-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine is sourced from PubChem (CID 111172193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).