1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(2-phenylcyclopropyl)methyl]guanidine

C22H34N4O — CID 111558551

IUPAC1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(2-phenylcyclopropyl)methyl]guanidine
SMILESCCN/C(=N\CC1CC1c1ccccc1)NCCCN1CCCCCC1=O
InChIInChI=1S/C22H34N4O/c1-2-23-22(24-13-9-15-26-14-8-4-7-12-21(26)27)25-17-19-16-20(19)18-10-5-3-6-11-18/h3,5-6,10-11,19-20H,2,4,7-9,12-17H2,1H3,(H2,23,24,25)
InChIKeyWJSLGOJWBHREKD-UHFFFAOYSA-N
MW370.54 g/mol
LogP3.14
Rot. Bonds8

About 1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(2-phenylcyclopropyl)methyl]guanidine

1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(2-phenylcyclopropyl)methyl]guanidine (PubChem CID 111558551) has the molecular formula C22H34N4O and a molecular weight of 370.54 g/mol. Its IUPAC name is 1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(2-phenylcyclopropyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(2-phenylcyclopropyl)methyl]guanidine
PubChem CID111558551
Molecular FormulaC22H34N4O
Molecular Weight370.54 g/mol
Exact Mass370.27
IUPAC Name1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(2-phenylcyclopropyl)methyl]guanidine
SMILESCCN/C(=N\CC1CC1c1ccccc1)NCCCN1CCCCCC1=O
InChIInChI=1S/C22H34N4O/c1-2-23-22(24-13-9-15-26-14-8-4-7-12-21(26)27)25-17-19-16-20(19)18-10-5-3-6-11-18/h3,5-6,10-11,19-20H,2,4,7-9,12-17H2,1H3,(H2,23,24,25)
InChIKeyWJSLGOJWBHREKD-UHFFFAOYSA-N
XLogP3.14
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111348170
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348025
1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326888
2-[(1-benzylpiperidin-2-yl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111146685
1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110970083
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111218143
1-ethyl-2-(2-methyl-2-phenylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147373
1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111348472
1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137950
1-ethyl-2-[(1-ethylpiperidin-2-yl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111766396
1-ethyl-2-(2-methylpropyl)-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111179205
1-ethyl-2-(2-ethyl-2-phenylbutyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111500069

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(2-phenylcyclopropyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(2-phenylcyclopropyl)methyl]guanidine (CID 111558551) is 1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(2-phenylcyclopropyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(2-phenylcyclopropyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(2-phenylcyclopropyl)methyl]guanidine is CCN/C(=N\CC1CC1c1ccccc1)NCCCN1CCCCCC1=O.
What is the InChIKey of 1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(2-phenylcyclopropyl)methyl]guanidine?
The InChIKey is WJSLGOJWBHREKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O/c1-2-23-22(24-13-9-15-26-14-8-4-7-12-21(26)27)25-17-19-16-20(19)18-10-5-3-6-11-18/h3,5-6,10-11,19-20H,2,4,7-9,12-17H2,1H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(2-phenylcyclopropyl)methyl]guanidine?
1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(2-phenylcyclopropyl)methyl]guanidine has a molecular weight of 370.54 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(2-phenylcyclopropyl)methyl]guanidine is sourced from PubChem (CID 111558551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).