1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine

C24H41N5O2 — CID 111623062

IUPAC1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCOC(C)C2)nc1)NCC1CCCOC1C(C)(C)C
InChIInChI=1S/C24H41N5O2/c1-6-25-23(28-16-20-8-7-12-31-22(20)24(3,4)5)27-15-19-9-10-21(26-14-19)29-11-13-30-18(2)17-29/h9-10,14,18,20,22H,6-8,11-13,15-17H2,1-5H3,(H2,25,27,28)
InChIKeyMKBHKNDWVVDWDH-UHFFFAOYSA-N
MW431.63 g/mol
LogP3.20
Rot. Bonds6

About 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine

1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine (PubChem CID 111623062) has the molecular formula C24H41N5O2 and a molecular weight of 431.63 g/mol. Its IUPAC name is 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
PubChem CID111623062
Molecular FormulaC24H41N5O2
Molecular Weight431.63 g/mol
Exact Mass431.33
IUPAC Name1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCOC(C)C2)nc1)NCC1CCCOC1C(C)(C)C
InChIInChI=1S/C24H41N5O2/c1-6-25-23(28-16-20-8-7-12-31-22(20)24(3,4)5)27-15-19-9-10-21(26-14-19)29-11-13-30-18(2)17-29/h9-10,14,18,20,22H,6-8,11-13,15-17H2,1-5H3,(H2,25,27,28)
InChIKeyMKBHKNDWVVDWDH-UHFFFAOYSA-N
XLogP3.20
TPSA71.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.63
LogP ≤ 53.20
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'}

Analyze 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine with MolForge

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Launch Full Analysis

Related Compounds

1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111623061
1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111623809
1-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111319946
1-butyl-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
CID 111151814
1-[(2-tert-butyloxan-3-yl)methyl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide
CID 111623789
1-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-prop-2-ynylguanidine
CID 111848579
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111592978
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 109429448
1-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111409067
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
CID 109417320
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111189139
1-ethyl-3-(3-methylbutyl)-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 110977000

Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine (CID 111623062) is 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine is CCN/C(=N\Cc1ccc(N2CCOC(C)C2)nc1)NCC1CCCOC1C(C)(C)C.
What is the InChIKey of 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine?
The InChIKey is MKBHKNDWVVDWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N5O2/c1-6-25-23(28-16-20-8-7-12-31-22(20)24(3,4)5)27-15-19-9-10-21(26-14-19)29-11-13-30-18(2)17-29/h9-10,14,18,20,22H,6-8,11-13,15-17H2,1-5H3,(H2,25,27,28).
What are the key properties of 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine?
1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine has a molecular weight of 431.63 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111623062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).