2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine

C21H31N5O2 — CID 111552707

IUPAC2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
SMILESC/N=C(\NCc1coc(-c2ccccc2)n1)NCC(C(C)C)N1CCOCC1
InChIInChI=1S/C21H31N5O2/c1-16(2)19(26-9-11-27-12-10-26)14-24-21(22-3)23-13-18-15-28-20(25-18)17-7-5-4-6-8-17/h4-8,15-16,19H,9-14H2,1-3H3,(H2,22,23,24)
InChIKeySDDUEYZSESMVMN-UHFFFAOYSA-N
MW385.51 g/mol
LogP2.36
Rot. Bonds7

About 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine

2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine (PubChem CID 111552707) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
PubChem CID111552707
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC Name2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
SMILESC/N=C(\NCc1coc(-c2ccccc2)n1)NCC(C(C)C)N1CCOCC1
InChIInChI=1S/C21H31N5O2/c1-16(2)19(26-9-11-27-12-10-26)14-24-21(22-3)23-13-18-15-28-20(25-18)17-7-5-4-6-8-17/h4-8,15-16,19H,9-14H2,1-3H3,(H2,22,23,24)
InChIKeySDDUEYZSESMVMN-UHFFFAOYSA-N
XLogP2.36
TPSA74.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.36
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-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine
CID 111590261
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552737
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111931204
2-methyl-1-[2-(3-methylmorpholin-4-yl)propyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111981211
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111591888
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553855
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342370
1-ethyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552463
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111930951
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111591094
1-ethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553984
1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111931007

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine (CID 111552707) is 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine is C/N=C(\NCc1coc(-c2ccccc2)n1)NCC(C(C)C)N1CCOCC1.
What is the InChIKey of 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The InChIKey is SDDUEYZSESMVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2/c1-16(2)19(26-9-11-27-12-10-26)14-24-21(22-3)23-13-18-15-28-20(25-18)17-7-5-4-6-8-17/h4-8,15-16,19H,9-14H2,1-3H3,(H2,22,23,24).
What are the key properties of 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine has a molecular weight of 385.51 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111552707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).