2-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine

C22H32N6O2S — CID 111284445

IUPAC2-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(/NCc1cccnc1N1CCOCC1)NCC(c1cccs1)N1CCOCC1
InChIInChI=1S/C22H32N6O2S/c1-23-22(25-16-18-4-2-6-24-21(18)28-9-13-30-14-10-28)26-17-19(20-5-3-15-31-20)27-7-11-29-12-8-27/h2-6,15,19H,7-14,16-17H2,1H3,(H2,23,25,26)
InChIKeyBLYJSHVJWVDXHC-UHFFFAOYSA-N
MW444.61 g/mol
LogP1.72
Rot. Bonds7

About 2-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine

2-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine (PubChem CID 111284445) has the molecular formula C22H32N6O2S and a molecular weight of 444.61 g/mol. Its IUPAC name is 2-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
PubChem CID111284445
Molecular FormulaC22H32N6O2S
Molecular Weight444.61 g/mol
Exact Mass444.23
IUPAC Name2-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(/NCc1cccnc1N1CCOCC1)NCC(c1cccs1)N1CCOCC1
InChIInChI=1S/C22H32N6O2S/c1-23-22(25-16-18-4-2-6-24-21(18)28-9-13-30-14-10-28)26-17-19(20-5-3-15-31-20)27-7-11-29-12-8-27/h2-6,15,19H,7-14,16-17H2,1H3,(H2,23,25,26)
InChIKeyBLYJSHVJWVDXHC-UHFFFAOYSA-N
XLogP1.72
TPSA74.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.61
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 2-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine (CID 111284445) is 2-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 2-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine is C/N=C(/NCc1cccnc1N1CCOCC1)NCC(c1cccs1)N1CCOCC1.
What is the InChIKey of 2-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine?
The InChIKey is BLYJSHVJWVDXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O2S/c1-23-22(25-16-18-4-2-6-24-21(18)28-9-13-30-14-10-28)26-17-19(20-5-3-15-31-20)27-7-11-29-12-8-27/h2-6,15,19H,7-14,16-17H2,1H3,(H2,23,25,26).
What are the key properties of 2-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine?
2-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine has a molecular weight of 444.61 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111284445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).