1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine

C19H31BrN4O — CID 111322154

IUPAC1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CCCN1CCC(O)CC1)NC(C)c1ccccc1Br
InChIInChI=1S/C19H31BrN4O/c1-3-21-19(23-15(2)17-7-4-5-8-18(17)20)22-11-6-12-24-13-9-16(25)10-14-24/h4-5,7-8,15-16,25H,3,6,9-14H2,1-2H3,(H2,21,22,23)
InChIKeyDPFSQQDILWOCLV-UHFFFAOYSA-N
MW411.39 g/mol
LogP2.91
Rot. Bonds7

About 1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine

1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine (PubChem CID 111322154) has the molecular formula C19H31BrN4O and a molecular weight of 411.39 g/mol. Its IUPAC name is 1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine
PubChem CID111322154
Molecular FormulaC19H31BrN4O
Molecular Weight411.39 g/mol
Exact Mass410.17
IUPAC Name1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CCCN1CCC(O)CC1)NC(C)c1ccccc1Br
InChIInChI=1S/C19H31BrN4O/c1-3-21-19(23-15(2)17-7-4-5-8-18(17)20)22-11-6-12-24-13-9-16(25)10-14-24/h4-5,7-8,15-16,25H,3,6,9-14H2,1-2H3,(H2,21,22,23)
InChIKeyDPFSQQDILWOCLV-UHFFFAOYSA-N
XLogP2.91
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.39
LogP ≤ 52.91
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

1-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-3-(1-phenylethyl)guanidine
CID 110948166
1-butan-2-yl-3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine
CID 110943576
1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine
CID 111382400
1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-(3-phenylpropyl)guanidine
CID 111199010
1-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-3-(7-methyloctyl)guanidine;hydroiodide
CID 111204685
1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 111322221
1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111342752
2-benzyl-1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine
CID 110952588
1-[1-(2-bromophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine
CID 111322204
1-ethyl-3-(1-phenylethyl)-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 110950121
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948169
1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111515814

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine?
The IUPAC name of 1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine (CID 111322154) is 1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine?
The canonical SMILES for 1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine is CCN/C(=N\CCCN1CCC(O)CC1)NC(C)c1ccccc1Br.
What is the InChIKey of 1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine?
The InChIKey is DPFSQQDILWOCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31BrN4O/c1-3-21-19(23-15(2)17-7-4-5-8-18(17)20)22-11-6-12-24-13-9-16(25)10-14-24/h4-5,7-8,15-16,25H,3,6,9-14H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine?
1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine has a molecular weight of 411.39 g/mol, XLogP of 2.91, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111322154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).