1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine

C24H42N4OS — CID 111623436

IUPAC1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
SMILESCCN/C(=N\CC1CCN(Cc2cccs2)CC1)NCC1CCCOC1C(C)(C)C
InChIInChI=1S/C24H42N4OS/c1-5-25-23(27-17-20-8-6-14-29-22(20)24(2,3)4)26-16-19-10-12-28(13-11-19)18-21-9-7-15-30-21/h7,9,15,19-20,22H,5-6,8,10-14,16-18H2,1-4H3,(H2,25,26,27)
InChIKeyYKGBPNZORARTLV-UHFFFAOYSA-N
MW434.69 g/mol
LogP4.36
Rot. Bonds7

About 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine

1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine (PubChem CID 111623436) has the molecular formula C24H42N4OS and a molecular weight of 434.69 g/mol. Its IUPAC name is 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
PubChem CID111623436
Molecular FormulaC24H42N4OS
Molecular Weight434.69 g/mol
Exact Mass434.31
IUPAC Name1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
SMILESCCN/C(=N\CC1CCN(Cc2cccs2)CC1)NCC1CCCOC1C(C)(C)C
InChIInChI=1S/C24H42N4OS/c1-5-25-23(27-17-20-8-6-14-29-22(20)24(2,3)4)26-16-19-10-12-28(13-11-19)18-21-9-7-15-30-21/h7,9,15,19-20,22H,5-6,8,10-14,16-18H2,1-4H3,(H2,25,26,27)
InChIKeyYKGBPNZORARTLV-UHFFFAOYSA-N
XLogP4.36
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.69
LogP ≤ 54.36
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-(cyclopropylmethyl)-1-ethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111869881
1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111623190
1-ethyl-3-(2-piperidin-1-ylethyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111416137
1-butyl-3-ethyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111149651
1-ethyl-3-(3-methylbutan-2-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111000861
1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109418671
1-(3-ethoxypropyl)-3-ethyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111223339
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111405557
N-tert-butyl-2-[[ethylamino-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methylamino]methylidene]amino]acetamide
CID 111384281
1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111657666
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111405556
1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111624597

Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine?
The IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine (CID 111623436) is 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine.
What is the SMILES notation for 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine?
The canonical SMILES for 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine is CCN/C(=N\CC1CCN(Cc2cccs2)CC1)NCC1CCCOC1C(C)(C)C.
What is the InChIKey of 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine?
The InChIKey is YKGBPNZORARTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N4OS/c1-5-25-23(27-17-20-8-6-14-29-22(20)24(2,3)4)26-16-19-10-12-28(13-11-19)18-21-9-7-15-30-21/h7,9,15,19-20,22H,5-6,8,10-14,16-18H2,1-4H3,(H2,25,26,27).
What are the key properties of 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine?
1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine has a molecular weight of 434.69 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine is sourced from PubChem (CID 111623436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).