1-ethyl-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine

C23H36N6 — CID 111951805

IUPAC1-ethyl-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1CN1CCCCC1)NCc1c(C)nn(C)c1C
InChIInChI=1S/C23H36N6/c1-5-24-23(26-16-22-18(2)27-28(4)19(22)3)25-15-20-11-7-8-12-21(20)17-29-13-9-6-10-14-29/h7-8,11-12H,5-6,9-10,13-17H2,1-4H3,(H2,24,25,26)
InChIKeyFWTNPZBFYMBEQQ-UHFFFAOYSA-N
MW396.58 g/mol
LogP3.28
Rot. Bonds7

About 1-ethyl-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine

1-ethyl-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (PubChem CID 111951805) has the molecular formula C23H36N6 and a molecular weight of 396.58 g/mol. Its IUPAC name is 1-ethyl-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
PubChem CID111951805
Molecular FormulaC23H36N6
Molecular Weight396.58 g/mol
Exact Mass396.30
IUPAC Name1-ethyl-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1CN1CCCCC1)NCc1c(C)nn(C)c1C
InChIInChI=1S/C23H36N6/c1-5-24-23(26-16-22-18(2)27-28(4)19(22)3)25-15-20-11-7-8-12-21(20)17-29-13-9-6-10-14-29/h7-8,11-12H,5-6,9-10,13-17H2,1-4H3,(H2,24,25,26)
InChIKeyFWTNPZBFYMBEQQ-UHFFFAOYSA-N
XLogP3.28
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 53.28
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

2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952448
1-ethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952500
1-ethyl-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374064
1-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952976
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111953157
1-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952977
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951068
1-ethyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111953235
1-[3-[[[ethylamino-[(1,3,5-trimethylpyrazol-4-yl)methylamino]methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 111952721
2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111755236
1-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951850
2-[(4-bromo-2-chlorophenyl)methyl]-1-ethyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951684

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (CID 111951805) is 1-ethyl-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is CCN/C(=N\Cc1ccccc1CN1CCCCC1)NCc1c(C)nn(C)c1C.
What is the InChIKey of 1-ethyl-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The InChIKey is FWTNPZBFYMBEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6/c1-5-24-23(26-16-22-18(2)27-28(4)19(22)3)25-15-20-11-7-8-12-21(20)17-29-13-9-6-10-14-29/h7-8,11-12H,5-6,9-10,13-17H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-ethyl-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
1-ethyl-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine has a molecular weight of 396.58 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111951805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).