1-ethyl-2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine

C22H34N6 — CID 111955725

IUPAC1-ethyl-2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(CN2CCC(C)CC2)c1)NCc1ccnn1C
InChIInChI=1S/C22H34N6/c1-4-23-22(25-16-21-8-11-26-27(21)3)24-15-19-6-5-7-20(14-19)17-28-12-9-18(2)10-13-28/h5-8,11,14,18H,4,9-10,12-13,15-17H2,1-3H3,(H2,23,24,25)
InChIKeyLAIOHFMKGCKNBW-UHFFFAOYSA-N
MW382.56 g/mol
LogP2.91
Rot. Bonds7

About 1-ethyl-2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine

1-ethyl-2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine (PubChem CID 111955725) has the molecular formula C22H34N6 and a molecular weight of 382.56 g/mol. Its IUPAC name is 1-ethyl-2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine
PubChem CID111955725
Molecular FormulaC22H34N6
Molecular Weight382.56 g/mol
Exact Mass382.28
IUPAC Name1-ethyl-2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(CN2CCC(C)CC2)c1)NCc1ccnn1C
InChIInChI=1S/C22H34N6/c1-4-23-22(25-16-21-8-11-26-27(21)3)24-15-19-6-5-7-20(14-19)17-28-12-9-18(2)10-13-28/h5-8,11,14,18H,4,9-10,12-13,15-17H2,1-3H3,(H2,23,24,25)
InChIKeyLAIOHFMKGCKNBW-UHFFFAOYSA-N
XLogP2.91
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.56
LogP ≤ 52.91
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-ethyl-3-(2-methoxyethyl)-2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 110940182
1-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111955572
2-benzyl-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 110953727
2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954399
N-[3-[[[ethylamino-[(2-methylpyrazol-3-yl)methylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111955960
1-ethyl-2,3-bis[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953417
1-ethyl-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905914
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954658
1-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111955974
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111845532
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111846809
N-[3-[[[ethylamino-[(2-methylpyrazol-3-yl)methylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111955606

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine (CID 111955725) is 1-ethyl-2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine is CCN/C(=N\Cc1cccc(CN2CCC(C)CC2)c1)NCc1ccnn1C.
What is the InChIKey of 1-ethyl-2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
The InChIKey is LAIOHFMKGCKNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6/c1-4-23-22(25-16-21-8-11-26-27(21)3)24-15-19-6-5-7-20(14-19)17-28-12-9-18(2)10-13-28/h5-8,11,14,18H,4,9-10,12-13,15-17H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
1-ethyl-2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine has a molecular weight of 382.56 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111955725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).