1-(cyclobutylmethyl)-2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide

C20H33IN4O — CID 111071676

IUPAC1-(cyclobutylmethyl)-2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESCC1CN(Cc2ccccc2C/N=C(\N)NCC2CCC2)CC(C)O1.I
InChIInChI=1S/C20H32N4O.HI/c1-15-12-24(13-16(2)25-15)14-19-9-4-3-8-18(19)11-23-20(21)22-10-17-6-5-7-17;/h3-4,8-9,15-17H,5-7,10-14H2,1-2H3,(H3,21,22,23);1H
InChIKeyAPWZDJLOTRIBSM-UHFFFAOYSA-N
MW472.42 g/mol
LogP3.12
Rot. Bonds6

About 1-(cyclobutylmethyl)-2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide

1-(cyclobutylmethyl)-2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111071676) has the molecular formula C20H33IN4O and a molecular weight of 472.42 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
PubChem CID111071676
Molecular FormulaC20H33IN4O
Molecular Weight472.42 g/mol
Exact Mass472.17
IUPAC Name1-(cyclobutylmethyl)-2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESCC1CN(Cc2ccccc2C/N=C(\N)NCC2CCC2)CC(C)O1.I
InChIInChI=1S/C20H32N4O.HI/c1-15-12-24(13-16(2)25-15)14-19-9-4-3-8-18(19)11-23-20(21)22-10-17-6-5-7-17;/h3-4,8-9,15-17H,5-7,10-14H2,1-2H3,(H3,21,22,23);1H
InChIKeyAPWZDJLOTRIBSM-UHFFFAOYSA-N
XLogP3.12
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 53.12
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(cyclobutylmethyl)-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111799829
2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-(4-ethylphenyl)guanidine
CID 111071659
1-(cyclobutylmethyl)-2-[[2-(ethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111054224
1-cyclopentyl-2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-ethylguanidine
CID 110990679
2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111126950
1-(cyclobutylmethyl)-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine
CID 111082843
trans-(1R,3R)-3-amino-N-[[2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]cyclohexane-1-carboxamide
CID 124689832
trans-(1R,2R)-2-amino-N-[[2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]cyclopentane-1-carboxamide
CID 125146554
2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-prop-2-enylguanidine
CID 110980879
2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111221862
1-(cyclobutylmethyl)-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111050659
1-butyl-2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111151977

Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethyl)-2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(cyclobutylmethyl)-2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 111071676) is 1-(cyclobutylmethyl)-2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(cyclobutylmethyl)-2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(cyclobutylmethyl)-2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide is CC1CN(Cc2ccccc2C/N=C(\N)NCC2CCC2)CC(C)O1.I.
What is the InChIKey of 1-(cyclobutylmethyl)-2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The InChIKey is APWZDJLOTRIBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O.HI/c1-15-12-24(13-16(2)25-15)14-19-9-4-3-8-18(19)11-23-20(21)22-10-17-6-5-7-17;/h3-4,8-9,15-17H,5-7,10-14H2,1-2H3,(H3,21,22,23);1H.
What are the key properties of 1-(cyclobutylmethyl)-2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
1-(cyclobutylmethyl)-2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 472.42 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111071676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).