1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine

C21H36N4O — CID 111325004

IUPAC1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine
SMILESCCN/C(=N\CC(O)Cc1ccccc1)NCCCN1CCCCCC1
InChIInChI=1S/C21H36N4O/c1-2-22-21(23-13-10-16-25-14-8-3-4-9-15-25)24-18-20(26)17-19-11-6-5-7-12-19/h5-7,11-12,20,26H,2-4,8-10,13-18H2,1H3,(H2,22,23,24)
InChIKeyPRLUUUNDUUJSNB-UHFFFAOYSA-N
MW360.55 g/mol
LogP2.41
Rot. Bonds9

About 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine

1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine (PubChem CID 111325004) has the molecular formula C21H36N4O and a molecular weight of 360.55 g/mol. Its IUPAC name is 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine.

Molecular Properties

Compound Name1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine
PubChem CID111325004
Molecular FormulaC21H36N4O
Molecular Weight360.55 g/mol
Exact Mass360.29
IUPAC Name1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine
SMILESCCN/C(=N\CC(O)Cc1ccccc1)NCCCN1CCCCCC1
InChIInChI=1S/C21H36N4O/c1-2-22-21(23-13-10-16-25-14-8-3-4-9-15-25)24-18-20(26)17-19-11-6-5-7-12-19/h5-7,11-12,20,26H,2-4,8-10,13-18H2,1H3,(H2,22,23,24)
InChIKeyPRLUUUNDUUJSNB-UHFFFAOYSA-N
XLogP2.41
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.55
LogP ≤ 52.41
H-Bond Donors ≤ 53
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-(2,3-diphenylpropyl)-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 109389440
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 109409941
1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 111999693
1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111322832
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111247920
1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[1-(2-methoxyethyl)piperidin-4-yl]guanidine
CID 111993761
2-benzyl-1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine
CID 110952588
2-[3-(azepan-1-yl)propyl]-1-[2-(benzenesulfonyl)ethyl]-3-ethylguanidine
CID 111325516
1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326074
1-[1-(cyclohexylmethyl)piperidin-4-yl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111993968
2-benzyl-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 110952797
1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[2-(4-methoxyphenoxy)ethyl]guanidine
CID 111410457

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine?
The IUPAC name of 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine (CID 111325004) is 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine.
What is the SMILES notation for 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine?
The canonical SMILES for 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine is CCN/C(=N\CC(O)Cc1ccccc1)NCCCN1CCCCCC1.
What is the InChIKey of 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine?
The InChIKey is PRLUUUNDUUJSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O/c1-2-22-21(23-13-10-16-25-14-8-3-4-9-15-25)24-18-20(26)17-19-11-6-5-7-12-19/h5-7,11-12,20,26H,2-4,8-10,13-18H2,1H3,(H2,22,23,24).
What are the key properties of 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine?
1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine has a molecular weight of 360.55 g/mol, XLogP of 2.41, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine is sourced from PubChem (CID 111325004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).