2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine

C22H39N5OS — CID 111368951

IUPAC2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
SMILESC/N=C(/NCC1CCN(Cc2cccs2)CC1)NCC1CN(CC(C)C)CCO1
InChIInChI=1S/C22H39N5OS/c1-18(2)15-27-10-11-28-20(16-27)14-25-22(23-3)24-13-19-6-8-26(9-7-19)17-21-5-4-12-29-21/h4-5,12,18-20H,6-11,13-17H2,1-3H3,(H2,23,24,25)
InChIKeyZOHZZYUWMLRXMD-UHFFFAOYSA-N
MW421.66 g/mol
LogP2.48
Rot. Bonds8

About 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine

2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine (PubChem CID 111368951) has the molecular formula C22H39N5OS and a molecular weight of 421.66 g/mol. Its IUPAC name is 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
PubChem CID111368951
Molecular FormulaC22H39N5OS
Molecular Weight421.66 g/mol
Exact Mass421.29
IUPAC Name2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
SMILESC/N=C(/NCC1CCN(Cc2cccs2)CC1)NCC1CN(CC(C)C)CCO1
InChIInChI=1S/C22H39N5OS/c1-18(2)15-27-10-11-28-20(16-27)14-25-22(23-3)24-13-19-6-8-26(9-7-19)17-21-5-4-12-29-21/h4-5,12,18-20H,6-11,13-17H2,1-3H3,(H2,23,24,25)
InChIKeyZOHZZYUWMLRXMD-UHFFFAOYSA-N
XLogP2.48
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.66
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methyl-1-(oxolan-2-ylmethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111138245
1-(cyclopropylmethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111368833
1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369171
2-methyl-1-propan-2-yl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111125522
2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012575
2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111369917
1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111368530
1-butyl-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111150815
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111892674
2-methyl-1-(2-methylsulfanylethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111344586
1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111368802
1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111786140

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine (CID 111368951) is 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine is C/N=C(/NCC1CCN(Cc2cccs2)CC1)NCC1CN(CC(C)C)CCO1.
What is the InChIKey of 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine?
The InChIKey is ZOHZZYUWMLRXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5OS/c1-18(2)15-27-10-11-28-20(16-27)14-25-22(23-3)24-13-19-6-8-26(9-7-19)17-21-5-4-12-29-21/h4-5,12,18-20H,6-11,13-17H2,1-3H3,(H2,23,24,25).
What are the key properties of 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine?
2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine has a molecular weight of 421.66 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine is sourced from PubChem (CID 111368951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).