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

C18H31N5 — CID 111761883

IUPAC1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine
SMILESC/N=C(/NCc1ccnc(N2CCCCCC2)c1)NCC(C)C
InChIInChI=1S/C18H31N5/c1-15(2)13-21-18(19-3)22-14-16-8-9-20-17(12-16)23-10-6-4-5-7-11-23/h8-9,12,15H,4-7,10-11,13-14H2,1-3H3,(H2,19,21,22)
InChIKeyLLWZSUMVROZEHI-UHFFFAOYSA-N
MW317.48 g/mol
LogP2.78
Rot. Bonds5

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

1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine (PubChem CID 111761883) has the molecular formula C18H31N5 and a molecular weight of 317.48 g/mol. Its IUPAC name is 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine
PubChem CID111761883
Molecular FormulaC18H31N5
Molecular Weight317.48 g/mol
Exact Mass317.26
IUPAC Name1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine
SMILESC/N=C(/NCc1ccnc(N2CCCCCC2)c1)NCC(C)C
InChIInChI=1S/C18H31N5/c1-15(2)13-21-18(19-3)22-14-16-8-9-20-17(12-16)23-10-6-4-5-7-11-23/h8-9,12,15H,4-7,10-11,13-14H2,1-3H3,(H2,19,21,22)
InChIKeyLLWZSUMVROZEHI-UHFFFAOYSA-N
XLogP2.78
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 52.78
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-ethylbutyl)-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111891760
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111760424
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111766174
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111934905
1-butan-2-yl-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 110946016
2-methyl-1-[2-(4-methylphenyl)propyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111622027
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111930147
2-methyl-1-(5-methylhexan-2-yl)-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111204567
2-methyl-1-[(4-methylphenyl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111245535
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111400439
1-butyl-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111150623
2-methyl-1-[2-(3-methylphenyl)propyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111660008

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine?
The IUPAC name of 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine (CID 111761883) is 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine.
What is the SMILES notation for 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine?
The canonical SMILES for 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine is C/N=C(/NCc1ccnc(N2CCCCCC2)c1)NCC(C)C.
What is the InChIKey of 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine?
The InChIKey is LLWZSUMVROZEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5/c1-15(2)13-21-18(19-3)22-14-16-8-9-20-17(12-16)23-10-6-4-5-7-11-23/h8-9,12,15H,4-7,10-11,13-14H2,1-3H3,(H2,19,21,22).
What are the key properties of 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine?
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine has a molecular weight of 317.48 g/mol, XLogP of 2.78, 5 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)-4-pyridinyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine is sourced from PubChem (CID 111761883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).