1-(cyclobutylmethyl)-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydrobromide

C19H25BrN4O2 — CID 167902962

IUPAC1-(cyclobutylmethyl)-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydrobromide
SMILESBr.COc1cccc(Oc2ccc(C/N=C(\N)NCC3CCC3)cn2)c1
InChIInChI=1S/C19H24N4O2.BrH/c1-24-16-6-3-7-17(10-16)25-18-9-8-15(12-21-18)13-23-19(20)22-11-14-4-2-5-14;/h3,6-10,12,14H,2,4-5,11,13H2,1H3,(H3,20,22,23);1H
InChIKeyZSWZNIMVTMIUQV-UHFFFAOYSA-N
MW421.34 g/mol
LogP3.66
Rot. Bonds7

About 1-(cyclobutylmethyl)-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydrobromide

1-(cyclobutylmethyl)-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydrobromide (PubChem CID 167902962) has the molecular formula C19H25BrN4O2 and a molecular weight of 421.34 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydrobromide.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydrobromide
PubChem CID167902962
Molecular FormulaC19H25BrN4O2
Molecular Weight421.34 g/mol
Exact Mass420.12
IUPAC Name1-(cyclobutylmethyl)-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydrobromide
SMILESBr.COc1cccc(Oc2ccc(C/N=C(\N)NCC3CCC3)cn2)c1
InChIInChI=1S/C19H24N4O2.BrH/c1-24-16-6-3-7-17(10-16)25-18-9-8-15(12-21-18)13-23-19(20)22-11-14-4-2-5-14;/h3,6-10,12,14H,2,4-5,11,13H2,1H3,(H3,20,22,23);1H
InChIKeyZSWZNIMVTMIUQV-UHFFFAOYSA-N
XLogP3.66
TPSA81.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.34
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111051273
1-(cyclobutylmethyl)-2-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]guanidine
CID 110004848
2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111598481
2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111051286
1-(2,3-dihydro-1H-inden-5-yl)-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111051297
2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(3-methoxyphenyl)guanidine
CID 111091794
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine
CID 111262527
1-cyclohexyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine
CID 111091804
1-cyclohexyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111091803
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine
CID 111091824
4-ethoxy-N-ethyl-N'-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111960810
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(cyclobutylmethyl)guanidine
CID 111049228

Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethyl)-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydrobromide?
The IUPAC name of 1-(cyclobutylmethyl)-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydrobromide (CID 167902962) is 1-(cyclobutylmethyl)-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydrobromide.
What is the SMILES notation for 1-(cyclobutylmethyl)-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydrobromide?
The canonical SMILES for 1-(cyclobutylmethyl)-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydrobromide is Br.COc1cccc(Oc2ccc(C/N=C(\N)NCC3CCC3)cn2)c1.
What is the InChIKey of 1-(cyclobutylmethyl)-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydrobromide?
The InChIKey is ZSWZNIMVTMIUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2.BrH/c1-24-16-6-3-7-17(10-16)25-18-9-8-15(12-21-18)13-23-19(20)22-11-14-4-2-5-14;/h3,6-10,12,14H,2,4-5,11,13H2,1H3,(H3,20,22,23);1H.
What are the key properties of 1-(cyclobutylmethyl)-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydrobromide?
1-(cyclobutylmethyl)-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydrobromide has a molecular weight of 421.34 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydrobromide is sourced from PubChem (CID 167902962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).