1-[2-(3-bromophenoxy)ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine

C15H22BrN3O — CID 111867462

IUPAC1-[2-(3-bromophenoxy)ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine
SMILESCCN/C(=N\CC1CC1)NCCOc1cccc(Br)c1
InChIInChI=1S/C15H22BrN3O/c1-2-17-15(19-11-12-6-7-12)18-8-9-20-14-5-3-4-13(16)10-14/h3-5,10,12H,2,6-9,11H2,1H3,(H2,17,18,19)
InChIKeyMTXVCTDHGQANIP-UHFFFAOYSA-N
MW340.26 g/mol
LogP2.79
Rot. Bonds7

About 1-[2-(3-bromophenoxy)ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine

1-[2-(3-bromophenoxy)ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine (PubChem CID 111867462) has the molecular formula C15H22BrN3O and a molecular weight of 340.26 g/mol. Its IUPAC name is 1-[2-(3-bromophenoxy)ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine.

Molecular Properties

Compound Name1-[2-(3-bromophenoxy)ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine
PubChem CID111867462
Molecular FormulaC15H22BrN3O
Molecular Weight340.26 g/mol
Exact Mass339.09
IUPAC Name1-[2-(3-bromophenoxy)ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine
SMILESCCN/C(=N\CC1CC1)NCCOc1cccc(Br)c1
InChIInChI=1S/C15H22BrN3O/c1-2-17-15(19-11-12-6-7-12)18-8-9-20-14-5-3-4-13(16)10-14/h3-5,10,12H,2,6-9,11H2,1H3,(H2,17,18,19)
InChIKeyMTXVCTDHGQANIP-UHFFFAOYSA-N
XLogP2.79
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 52.79
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-[2-(3-bromophenoxy)ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642512
1-ethyl-3-(2-phenoxyethyl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111006774
1-ethyl-2-[(1-methylpiperidin-3-yl)methyl]-3-(2-phenoxyethyl)guanidine
CID 111759897
2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111005487
1-[2-(3-bromophenoxy)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109430423
1-[2-(3-bromophenoxy)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111671469
2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005962
2-(2-cyclopropylethyl)-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111604669
2-[2-(cyclopropylmethoxy)ethyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111764850
1-[2-(3-bromophenoxy)ethyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111698714
1-ethyl-2-[(1-ethylpiperidin-3-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004968
1-[2-(3-bromophenoxy)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111895518

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenoxy)ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine?
The IUPAC name of 1-[2-(3-bromophenoxy)ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine (CID 111867462) is 1-[2-(3-bromophenoxy)ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine.
What is the SMILES notation for 1-[2-(3-bromophenoxy)ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine?
The canonical SMILES for 1-[2-(3-bromophenoxy)ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine is CCN/C(=N\CC1CC1)NCCOc1cccc(Br)c1.
What is the InChIKey of 1-[2-(3-bromophenoxy)ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine?
The InChIKey is MTXVCTDHGQANIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O/c1-2-17-15(19-11-12-6-7-12)18-8-9-20-14-5-3-4-13(16)10-14/h3-5,10,12H,2,6-9,11H2,1H3,(H2,17,18,19).
What are the key properties of 1-[2-(3-bromophenoxy)ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine?
1-[2-(3-bromophenoxy)ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine has a molecular weight of 340.26 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenoxy)ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine is sourced from PubChem (CID 111867462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).