1-(1-benzyl-2-methylpiperidin-4-yl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine

C20H30N6 — CID 109457334

IUPAC1-(1-benzyl-2-methylpiperidin-4-yl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine
SMILESC/N=C(\NCCn1ccnc1)NC1CCN(Cc2ccccc2)C(C)C1
InChIInChI=1S/C20H30N6/c1-17-14-19(8-11-26(17)15-18-6-4-3-5-7-18)24-20(21-2)23-10-13-25-12-9-22-16-25/h3-7,9,12,16-17,19H,8,10-11,13-15H2,1-2H3,(H2,21,23,24)
InChIKeyKTIANAJXVJDBBK-UHFFFAOYSA-N
MW354.50 g/mol
LogP2.10
Rot. Bonds6

About 1-(1-benzyl-2-methylpiperidin-4-yl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine

1-(1-benzyl-2-methylpiperidin-4-yl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine (PubChem CID 109457334) has the molecular formula C20H30N6 and a molecular weight of 354.50 g/mol. Its IUPAC name is 1-(1-benzyl-2-methylpiperidin-4-yl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-(1-benzyl-2-methylpiperidin-4-yl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine
PubChem CID109457334
Molecular FormulaC20H30N6
Molecular Weight354.50 g/mol
Exact Mass354.25
IUPAC Name1-(1-benzyl-2-methylpiperidin-4-yl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine
SMILESC/N=C(\NCCn1ccnc1)NC1CCN(Cc2ccccc2)C(C)C1
InChIInChI=1S/C20H30N6/c1-17-14-19(8-11-26(17)15-18-6-4-3-5-7-18)24-20(21-2)23-10-13-25-12-9-22-16-25/h3-7,9,12,16-17,19H,8,10-11,13-15H2,1-2H3,(H2,21,23,24)
InChIKeyKTIANAJXVJDBBK-UHFFFAOYSA-N
XLogP2.10
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 52.10
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

1-(1-benzylpiperidin-4-yl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide
CID 110986937
1-(1-benzyl-2-methylpiperidin-4-yl)-3-butyl-2-methylguanidine;hydroiodide
CID 109458327
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 109459331
N-[2-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 109459126
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-[cyclopentyl(methyl)amino]ethyl]-2-methylguanidine
CID 109458214
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine
CID 109458044
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine
CID 109459040
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(5-bromofuran-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 109457565
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 109459085
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 109458585
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine
CID 109457594
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 109457983

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine?
The IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine (CID 109457334) is 1-(1-benzyl-2-methylpiperidin-4-yl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine.
What is the SMILES notation for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine?
The canonical SMILES for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine is C/N=C(\NCCn1ccnc1)NC1CCN(Cc2ccccc2)C(C)C1.
What is the InChIKey of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine?
The InChIKey is KTIANAJXVJDBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6/c1-17-14-19(8-11-26(17)15-18-6-4-3-5-7-18)24-20(21-2)23-10-13-25-12-9-22-16-25/h3-7,9,12,16-17,19H,8,10-11,13-15H2,1-2H3,(H2,21,23,24).
What are the key properties of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine?
1-(1-benzyl-2-methylpiperidin-4-yl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine has a molecular weight of 354.50 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine is sourced from PubChem (CID 109457334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).