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

C20H34N4 — CID 110945804

IUPAC1-butan-2-yl-3-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(CN2CCCCC2)cc1)NC(C)CC
InChIInChI=1S/C20H34N4/c1-4-17(3)23-20(21-5-2)22-15-18-9-11-19(12-10-18)16-24-13-7-6-8-14-24/h9-12,17H,4-8,13-16H2,1-3H3,(H2,21,22,23)
InChIKeyVTNNJQXYWRTRFI-UHFFFAOYSA-N
MW330.52 g/mol
LogP3.53
Rot. Bonds7

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

1-butan-2-yl-3-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 110945804) has the molecular formula C20H34N4 and a molecular weight of 330.52 g/mol. Its IUPAC name is 1-butan-2-yl-3-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-butan-2-yl-3-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID110945804
Molecular FormulaC20H34N4
Molecular Weight330.52 g/mol
Exact Mass330.28
IUPAC Name1-butan-2-yl-3-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(CN2CCCCC2)cc1)NC(C)CC
InChIInChI=1S/C20H34N4/c1-4-17(3)23-20(21-5-2)22-15-18-9-11-19(12-10-18)16-24-13-7-6-8-14-24/h9-12,17H,4-8,13-16H2,1-3H3,(H2,21,22,23)
InChIKeyVTNNJQXYWRTRFI-UHFFFAOYSA-N
XLogP3.53
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.52
LogP ≤ 53.53
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-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-propan-2-ylguanidine
CID 111125758
1-ethyl-3-(1-methoxypropan-2-yl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111235297
1-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-propan-2-ylguanidine
CID 111123875
1-ethyl-3-(2-methylpropyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111180673
3-[[N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111411189
1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111126755
1-ethyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111393651
1-[2-(diethylamino)propyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111393427
1-ethyl-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125333
1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111410969
1-ethyl-3-(3-methylbutan-2-yl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111002315
1-cyclopropyl-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 110989243

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-butan-2-yl-3-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine (CID 110945804) is 1-butan-2-yl-3-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-butan-2-yl-3-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-butan-2-yl-3-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(CN2CCCCC2)cc1)NC(C)CC.
What is the InChIKey of 1-butan-2-yl-3-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is VTNNJQXYWRTRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4/c1-4-17(3)23-20(21-5-2)22-15-18-9-11-19(12-10-18)16-24-13-7-6-8-14-24/h9-12,17H,4-8,13-16H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-butan-2-yl-3-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine?
1-butan-2-yl-3-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 330.52 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 110945804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).