2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)guanidine

C20H27N5O — CID 111049174

IUPAC2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)guanidine
SMILESCOc1ccc(N/C(N)=N/Cc2ccc(N3CCCCCC3)nc2)cc1
InChIInChI=1S/C20H27N5O/c1-26-18-9-7-17(8-10-18)24-20(21)23-15-16-6-11-19(22-14-16)25-12-4-2-3-5-13-25/h6-11,14H,2-5,12-13,15H2,1H3,(H3,21,23,24)
InChIKeyMQJQUUUOKDYRIR-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.40
Rot. Bonds5

About 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)guanidine

2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)guanidine (PubChem CID 111049174) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)guanidine.

Molecular Properties

Compound Name2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)guanidine
PubChem CID111049174
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)guanidine
SMILESCOc1ccc(N/C(N)=N/Cc2ccc(N3CCCCCC3)nc2)cc1
InChIInChI=1S/C20H27N5O/c1-26-18-9-7-17(8-10-18)24-20(21)23-15-16-6-11-19(22-14-16)25-12-4-2-3-5-13-25/h6-11,14H,2-5,12-13,15H2,1H3,(H3,21,23,24)
InChIKeyMQJQUUUOKDYRIR-UHFFFAOYSA-N
XLogP3.40
TPSA75.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.40
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-(azepan-1-yl)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111049173
1-(3-methoxyphenyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111048806
1-(4-methoxyphenyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111041181
1-(4-methoxyphenyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111041369
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-tert-butylguanidine
CID 111049192
1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 56956540
1-(4-methylphenyl)-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111048752
1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111183940
1-cyclohexyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111048820
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(cyclobutylmethyl)guanidine
CID 111049228
1-(1-methoxypropan-2-yl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111048901
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(4-ethylphenyl)guanidine
CID 111805488

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)guanidine?
The IUPAC name of 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)guanidine (CID 111049174) is 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)guanidine.
What is the SMILES notation for 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)guanidine?
The canonical SMILES for 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)guanidine is COc1ccc(N/C(N)=N/Cc2ccc(N3CCCCCC3)nc2)cc1.
What is the InChIKey of 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)guanidine?
The InChIKey is MQJQUUUOKDYRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O/c1-26-18-9-7-17(8-10-18)24-20(21)23-15-16-6-11-19(22-14-16)25-12-4-2-3-5-13-25/h6-11,14H,2-5,12-13,15H2,1H3,(H3,21,23,24).
What are the key properties of 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)guanidine?
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)guanidine has a molecular weight of 353.47 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)guanidine is sourced from PubChem (CID 111049174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).