1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide

C21H35IN4O2 — CID 111348141

IUPAC1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(COC)cc1)NCCCN1CCCCCC1=O.I
InChIInChI=1S/C21H34N4O2.HI/c1-3-22-21(24-16-18-9-11-19(12-10-18)17-27-2)23-13-7-15-25-14-6-4-5-8-20(25)26;/h9-12H,3-8,13-17H2,1-2H3,(H2,22,23,24);1H
InChIKeyYZBDWWDPNQFHKS-UHFFFAOYSA-N
MW502.44 g/mol
LogP3.30
Rot. Bonds9

About 1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide

1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111348141) has the molecular formula C21H35IN4O2 and a molecular weight of 502.44 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
PubChem CID111348141
Molecular FormulaC21H35IN4O2
Molecular Weight502.44 g/mol
Exact Mass502.18
IUPAC Name1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(COC)cc1)NCCCN1CCCCCC1=O.I
InChIInChI=1S/C21H34N4O2.HI/c1-3-22-21(24-16-18-9-11-19(12-10-18)17-27-2)23-13-7-15-25-14-6-4-5-8-20(25)26;/h9-12H,3-8,13-17H2,1-2H3,(H2,22,23,24);1H
InChIKeyYZBDWWDPNQFHKS-UHFFFAOYSA-N
XLogP3.30
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.44
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111347968
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147181
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111132096
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147933
1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111147955
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111348238
2-[(4-ethoxy-3-methylphenyl)methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111838636
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111348404
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111146805
1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine
CID 111348280
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111218143
N-butyl-4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111146950

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide (CID 111348141) is 1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(COC)cc1)NCCCN1CCCCCC1=O.I.
What is the InChIKey of 1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is YZBDWWDPNQFHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2.HI/c1-3-22-21(24-16-18-9-11-19(12-10-18)17-27-2)23-13-7-15-25-14-6-4-5-8-20(25)26;/h9-12H,3-8,13-17H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide?
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 502.44 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111348141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).