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

C23H37N5O — CID 111348170

IUPAC1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
SMILESCCN/C(=N\CC1CCN(c2ccccc2)C1)NCCCN1CCCCCC1=O
InChIInChI=1S/C23H37N5O/c1-2-24-23(25-14-9-16-27-15-8-4-7-12-22(27)29)26-18-20-13-17-28(19-20)21-10-5-3-6-11-21/h3,5-6,10-11,20H,2,4,7-9,12-19H2,1H3,(H2,24,25,26)
InChIKeyJGBUXORCLHVBPU-UHFFFAOYSA-N
MW399.58 g/mol
LogP2.86
Rot. Bonds8

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

1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine (PubChem CID 111348170) has the molecular formula C23H37N5O and a molecular weight of 399.58 g/mol. Its IUPAC name is 1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
PubChem CID111348170
Molecular FormulaC23H37N5O
Molecular Weight399.58 g/mol
Exact Mass399.30
IUPAC Name1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
SMILESCCN/C(=N\CC1CCN(c2ccccc2)C1)NCCCN1CCCCCC1=O
InChIInChI=1S/C23H37N5O/c1-2-24-23(25-14-9-16-27-15-8-4-7-12-22(27)29)26-18-20-13-17-28(19-20)21-10-5-3-6-11-21/h3,5-6,10-11,20H,2,4,7-9,12-19H2,1H3,(H2,24,25,26)
InChIKeyJGBUXORCLHVBPU-UHFFFAOYSA-N
XLogP2.86
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 52.86
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'}

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Related Compounds

2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147212
1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(2-phenylcyclopropyl)methyl]guanidine
CID 111558551
1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111147436
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-methoxypropyl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110975598
1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111148019
2-[(1-benzylpiperidin-2-yl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111146685
1-ethyl-2-[(4-methylcyclohexyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146447
N,N-diethyl-3-[[N-ethyl-N'-[(1-phenylpyrrolidin-3-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111941936
1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111352358
1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326888
1-ethyl-2-[(1-ethylpiperidin-2-yl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111766396

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine (CID 111348170) is 1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine is CCN/C(=N\CC1CCN(c2ccccc2)C1)NCCCN1CCCCCC1=O.
What is the InChIKey of 1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine?
The InChIKey is JGBUXORCLHVBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O/c1-2-24-23(25-14-9-16-27-15-8-4-7-12-22(27)29)26-18-20-13-17-28(19-20)21-10-5-3-6-11-21/h3,5-6,10-11,20H,2,4,7-9,12-19H2,1H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine?
1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine has a molecular weight of 399.58 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine is sourced from PubChem (CID 111348170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).