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

C24H42IN5O — CID 111347597

IUPAC2-[[2-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CN(CC)CC)NCCCN1CCCCCC1=O.I
InChIInChI=1S/C24H41N5O.HI/c1-4-25-24(26-16-12-18-29-17-11-7-8-15-23(29)30)27-19-21-13-9-10-14-22(21)20-28(5-2)6-3;/h9-10,13-14H,4-8,11-12,15-20H2,1-3H3,(H2,25,26,27);1H
InChIKeyPEOPFAHPFOGYNT-UHFFFAOYSA-N
MW543.54 g/mol
LogP3.99
Rot. Bonds11

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

2-[[2-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111347597) has the molecular formula C24H42IN5O and a molecular weight of 543.54 g/mol. Its IUPAC name is 2-[[2-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
PubChem CID111347597
Molecular FormulaC24H42IN5O
Molecular Weight543.54 g/mol
Exact Mass543.24
IUPAC Name2-[[2-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CN(CC)CC)NCCCN1CCCCCC1=O.I
InChIInChI=1S/C24H41N5O.HI/c1-4-25-24(26-16-12-18-29-17-11-7-8-15-23(29)30)27-19-21-13-9-10-14-22(21)20-28(5-2)6-3;/h9-10,13-14H,4-8,11-12,15-20H2,1-3H3,(H2,25,26,27);1H
InChIKeyPEOPFAHPFOGYNT-UHFFFAOYSA-N
XLogP3.99
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.54
LogP ≤ 53.99
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

2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111146805
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111218143
1-ethyl-2-[(2-nitrophenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111347937
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147007
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111785488
1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110970083
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348141
1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111147838
1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111348472
1-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111903945
1,3-diethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110914902
1-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-propylguanidine;hydroiodide
CID 111225208

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 2-[[2-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide (CID 111347597) is 2-[[2-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-[[2-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1CN(CC)CC)NCCCN1CCCCCC1=O.I.
What is the InChIKey of 2-[[2-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is PEOPFAHPFOGYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N5O.HI/c1-4-25-24(26-16-12-18-29-17-11-7-8-15-23(29)30)27-19-21-13-9-10-14-22(21)20-28(5-2)6-3;/h9-10,13-14H,4-8,11-12,15-20H2,1-3H3,(H2,25,26,27);1H.
What are the key properties of 2-[[2-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide?
2-[[2-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 543.54 g/mol, XLogP of 3.99, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111347597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).