2-methyl-1-[2-(3-methylmorpholin-4-yl)propyl]-3-(4-phenylbutan-2-yl)guanidine

C20H34N4O — CID 111835425

IUPAC2-methyl-1-[2-(3-methylmorpholin-4-yl)propyl]-3-(4-phenylbutan-2-yl)guanidine
SMILESC/N=C(/NCC(C)N1CCOCC1C)NC(C)CCc1ccccc1
InChIInChI=1S/C20H34N4O/c1-16(10-11-19-8-6-5-7-9-19)23-20(21-4)22-14-17(2)24-12-13-25-15-18(24)3/h5-9,16-18H,10-15H2,1-4H3,(H2,21,22,23)
InChIKeyKKMBESUMHHNOEV-UHFFFAOYSA-N
MW346.52 g/mol
LogP2.28
Rot. Bonds7

About 2-methyl-1-[2-(3-methylmorpholin-4-yl)propyl]-3-(4-phenylbutan-2-yl)guanidine

2-methyl-1-[2-(3-methylmorpholin-4-yl)propyl]-3-(4-phenylbutan-2-yl)guanidine (PubChem CID 111835425) has the molecular formula C20H34N4O and a molecular weight of 346.52 g/mol. Its IUPAC name is 2-methyl-1-[2-(3-methylmorpholin-4-yl)propyl]-3-(4-phenylbutan-2-yl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(3-methylmorpholin-4-yl)propyl]-3-(4-phenylbutan-2-yl)guanidine
PubChem CID111835425
Molecular FormulaC20H34N4O
Molecular Weight346.52 g/mol
Exact Mass346.27
IUPAC Name2-methyl-1-[2-(3-methylmorpholin-4-yl)propyl]-3-(4-phenylbutan-2-yl)guanidine
SMILESC/N=C(/NCC(C)N1CCOCC1C)NC(C)CCc1ccccc1
InChIInChI=1S/C20H34N4O/c1-16(10-11-19-8-6-5-7-9-19)23-20(21-4)22-14-17(2)24-12-13-25-15-18(24)3/h5-9,16-18H,10-15H2,1-4H3,(H2,21,22,23)
InChIKeyKKMBESUMHHNOEV-UHFFFAOYSA-N
XLogP2.28
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-methylmorpholin-4-yl)propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111835834
2-methyl-1-[2-(3-methylmorpholin-4-yl)propyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111837181
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[2-(3-methylmorpholin-4-yl)propyl]guanidine;hydroiodide
CID 111837034
2-methyl-1-[2-(3-methylmorpholin-4-yl)propyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111981211
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(3-methylmorpholin-4-yl)propyl]guanidine
CID 111836239
2-methyl-1-[2-(2-methylpiperidin-1-yl)propyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135052
2-methyl-1-(4-morpholin-4-ylbutyl)-3-(4-phenylbutan-2-yl)guanidine
CID 111171777
2-methyl-1-[2-(3-methylmorpholin-4-yl)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111837618
2-methyl-1-[2-(3-methylmorpholin-4-yl)propyl]-3-(2-methylsulfanylethyl)guanidine
CID 111838575
4-benzylidene-N'-methyl-N-[2-(3-methylmorpholin-4-yl)propyl]piperidine-1-carboximidamide
CID 109414417
2-methyl-1-[2-(3-methylmorpholin-4-yl)propyl]-3-pentylguanidine;hydroiodide
CID 111834776
2-methyl-1-(4-methylcyclohexyl)-3-[2-(3-methylmorpholin-4-yl)propyl]guanidine;hydroiodide
CID 111837100

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(3-methylmorpholin-4-yl)propyl]-3-(4-phenylbutan-2-yl)guanidine?
The IUPAC name of 2-methyl-1-[2-(3-methylmorpholin-4-yl)propyl]-3-(4-phenylbutan-2-yl)guanidine (CID 111835425) is 2-methyl-1-[2-(3-methylmorpholin-4-yl)propyl]-3-(4-phenylbutan-2-yl)guanidine.
What is the SMILES notation for 2-methyl-1-[2-(3-methylmorpholin-4-yl)propyl]-3-(4-phenylbutan-2-yl)guanidine?
The canonical SMILES for 2-methyl-1-[2-(3-methylmorpholin-4-yl)propyl]-3-(4-phenylbutan-2-yl)guanidine is C/N=C(/NCC(C)N1CCOCC1C)NC(C)CCc1ccccc1.
What is the InChIKey of 2-methyl-1-[2-(3-methylmorpholin-4-yl)propyl]-3-(4-phenylbutan-2-yl)guanidine?
The InChIKey is KKMBESUMHHNOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O/c1-16(10-11-19-8-6-5-7-9-19)23-20(21-4)22-14-17(2)24-12-13-25-15-18(24)3/h5-9,16-18H,10-15H2,1-4H3,(H2,21,22,23).
What are the key properties of 2-methyl-1-[2-(3-methylmorpholin-4-yl)propyl]-3-(4-phenylbutan-2-yl)guanidine?
2-methyl-1-[2-(3-methylmorpholin-4-yl)propyl]-3-(4-phenylbutan-2-yl)guanidine has a molecular weight of 346.52 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(3-methylmorpholin-4-yl)propyl]-3-(4-phenylbutan-2-yl)guanidine is sourced from PubChem (CID 111835425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).