1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide

C16H30IN5O — CID 111764588

IUPAC1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCN1CCCC1CN/C(=N\C)NCCc1c(C)noc1C.I
InChIInChI=1S/C16H29N5O.HI/c1-5-21-10-6-7-14(21)11-19-16(17-4)18-9-8-15-12(2)20-22-13(15)3;/h14H,5-11H2,1-4H3,(H2,17,18,19);1H
InChIKeyKZWZVINKGFJZGN-UHFFFAOYSA-N
MW435.35 g/mol
LogP2.10
Rot. Bonds6

About 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide

1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111764588) has the molecular formula C16H30IN5O and a molecular weight of 435.35 g/mol. Its IUPAC name is 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111764588
Molecular FormulaC16H30IN5O
Molecular Weight435.35 g/mol
Exact Mass435.15
IUPAC Name1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCN1CCCC1CN/C(=N\C)NCCc1c(C)noc1C.I
InChIInChI=1S/C16H29N5O.HI/c1-5-21-10-6-7-14(21)11-19-16(17-4)18-9-8-15-12(2)20-22-13(15)3;/h14H,5-11H2,1-4H3,(H2,17,18,19);1H
InChIKeyKZWZVINKGFJZGN-UHFFFAOYSA-N
XLogP2.10
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.35
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111763506
1-[3-(azepan-1-yl)propyl]-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methylguanidine
CID 111765785
1-[(1-ethylpiperidin-2-yl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111763442
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111765644
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111262972
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111513663
1-(4,4-dimethylpentyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 111637930
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111169085
1-(2,3-dihydro-1H-inden-1-ylmethyl)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119158124
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111261062
1-(3-butoxypropyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111239764
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide
CID 111829789

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide (CID 111764588) is 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide is CCN1CCCC1CN/C(=N\C)NCCc1c(C)noc1C.I.
What is the InChIKey of 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is KZWZVINKGFJZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O.HI/c1-5-21-10-6-7-14(21)11-19-16(17-4)18-9-8-15-12(2)20-22-13(15)3;/h14H,5-11H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide?
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 435.35 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111764588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).