1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine

C21H37N5 — CID 109406838

IUPAC1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
SMILESC/N=C(\NCCc1ccncc1C)NCC(C(C)C)N1CCCCCC1
InChIInChI=1S/C21H37N5/c1-17(2)20(26-13-7-5-6-8-14-26)16-25-21(22-4)24-12-10-19-9-11-23-15-18(19)3/h9,11,15,17,20H,5-8,10,12-14,16H2,1-4H3,(H2,22,24,25)
InChIKeyDGNFASWPMCBOJV-UHFFFAOYSA-N
MW359.56 g/mol
LogP3.00
Rot. Bonds7

About 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine

1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine (PubChem CID 109406838) has the molecular formula C21H37N5 and a molecular weight of 359.56 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
PubChem CID109406838
Molecular FormulaC21H37N5
Molecular Weight359.56 g/mol
Exact Mass359.30
IUPAC Name1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
SMILESC/N=C(\NCCc1ccncc1C)NCC(C(C)C)N1CCCCCC1
InChIInChI=1S/C21H37N5/c1-17(2)20(26-13-7-5-6-8-14-26)16-25-21(22-4)24-12-10-19-9-11-23-15-18(19)3/h9,11,15,17,20H,5-8,10,12-14,16H2,1-4H3,(H2,22,24,25)
InChIKeyDGNFASWPMCBOJV-UHFFFAOYSA-N
XLogP3.00
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.56
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109402143
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109401854
1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194275
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109404606
1-cyclohexyl-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109400690
1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111937060
1-(3-cyclohexylpropyl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109407170
2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109404461
N-[4-[2-[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111937469
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109404389
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109403273
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109402744

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine?
The IUPAC name of 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine (CID 109406838) is 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine.
What is the SMILES notation for 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine?
The canonical SMILES for 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine is C/N=C(\NCCc1ccncc1C)NCC(C(C)C)N1CCCCCC1.
What is the InChIKey of 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine?
The InChIKey is DGNFASWPMCBOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5/c1-17(2)20(26-13-7-5-6-8-14-26)16-25-21(22-4)24-12-10-19-9-11-23-15-18(19)3/h9,11,15,17,20H,5-8,10,12-14,16H2,1-4H3,(H2,22,24,25).
What are the key properties of 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine?
1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine has a molecular weight of 359.56 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine is sourced from PubChem (CID 109406838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).