1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine

C21H42N4O — CID 111624034

IUPAC1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
SMILESC/N=C(\NCCCN1CCCCC1C)NCC1CCCOC1C(C)(C)C
InChIInChI=1S/C21H42N4O/c1-17-10-6-7-13-25(17)14-9-12-23-20(22-5)24-16-18-11-8-15-26-19(18)21(2,3)4/h17-19H,6-16H2,1-5H3,(H2,22,23,24)
InChIKeyIWDAAOWMBWNCHV-UHFFFAOYSA-N
MW366.59 g/mol
LogP3.26
Rot. Bonds6

About 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine

1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine (PubChem CID 111624034) has the molecular formula C21H42N4O and a molecular weight of 366.59 g/mol. Its IUPAC name is 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
PubChem CID111624034
Molecular FormulaC21H42N4O
Molecular Weight366.59 g/mol
Exact Mass366.34
IUPAC Name1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
SMILESC/N=C(\NCCCN1CCCCC1C)NCC1CCCOC1C(C)(C)C
InChIInChI=1S/C21H42N4O/c1-17-10-6-7-13-25(17)14-9-12-23-20(22-5)24-16-18-11-8-15-26-19(18)21(2,3)4/h17-19H,6-16H2,1-5H3,(H2,22,23,24)
InChIKeyIWDAAOWMBWNCHV-UHFFFAOYSA-N
XLogP3.26
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.59
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111139523
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111370280
2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111370522
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine
CID 111624516
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111624515
1-[(2-tert-butyloxan-3-yl)methyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine
CID 111623870
1-[(2-tert-butyloxan-3-yl)methyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111623010
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111032974
1-[(2-tert-butyloxan-3-yl)methyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine
CID 111623268
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111032973
1-(2-tert-butylsulfonylethyl)-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111573778
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111611210

Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
The IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine (CID 111624034) is 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
The canonical SMILES for 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine is C/N=C(\NCCCN1CCCCC1C)NCC1CCCOC1C(C)(C)C.
What is the InChIKey of 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
The InChIKey is IWDAAOWMBWNCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N4O/c1-17-10-6-7-13-25(17)14-9-12-23-20(22-5)24-16-18-11-8-15-26-19(18)21(2,3)4/h17-19H,6-16H2,1-5H3,(H2,22,23,24).
What are the key properties of 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine has a molecular weight of 366.59 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111624034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).