1-[2-(azepan-1-yl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide

C14H31IN4O — CID 111235502

IUPAC1-[2-(azepan-1-yl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCN1CCCCCC1)NC(C)COC.I
InChIInChI=1S/C14H30N4O.HI/c1-13(12-19-3)17-14(15-2)16-8-11-18-9-6-4-5-7-10-18;/h13H,4-12H2,1-3H3,(H2,15,16,17);1H
InChIKeyMHUNAYSZUSONQR-UHFFFAOYSA-N
MW398.33 g/mol
LogP1.68
Rot. Bonds6

About 1-[2-(azepan-1-yl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide

1-[2-(azepan-1-yl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide (PubChem CID 111235502) has the molecular formula C14H31IN4O and a molecular weight of 398.33 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
PubChem CID111235502
Molecular FormulaC14H31IN4O
Molecular Weight398.33 g/mol
Exact Mass398.15
IUPAC Name1-[2-(azepan-1-yl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCN1CCCCCC1)NC(C)COC.I
InChIInChI=1S/C14H30N4O.HI/c1-13(12-19-3)17-14(15-2)16-8-11-18-9-6-4-5-7-10-18;/h13H,4-12H2,1-3H3,(H2,15,16,17);1H
InChIKeyMHUNAYSZUSONQR-UHFFFAOYSA-N
XLogP1.68
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.33
LogP ≤ 51.68
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-(1-methoxypropan-2-yl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111234702
2-methyl-1-(5-methylhexan-2-yl)-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111204089
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000762
1-[2-(azepan-1-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110939744
1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111237368
1-(1-methoxypropan-2-yl)-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111237540
1-[2-(azepan-1-yl)ethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide
CID 110998052
1-amino-3-(1-methoxypropan-2-yl)-2-(2-piperidin-1-ylethyl)guanidine
CID 104884764
1-(2-methoxyethyl)-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111237010
1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111237369
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111236841
N-(2-methoxyethyl)-2-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111415662

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(azepan-1-yl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide (CID 111235502) is 1-[2-(azepan-1-yl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(azepan-1-yl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(azepan-1-yl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide is C/N=C(/NCCN1CCCCCC1)NC(C)COC.I.
What is the InChIKey of 1-[2-(azepan-1-yl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide?
The InChIKey is MHUNAYSZUSONQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4O.HI/c1-13(12-19-3)17-14(15-2)16-8-11-18-9-6-4-5-7-10-18;/h13H,4-12H2,1-3H3,(H2,15,16,17);1H.
What are the key properties of 1-[2-(azepan-1-yl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide?
1-[2-(azepan-1-yl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide has a molecular weight of 398.33 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111235502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).