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

C18H29N5 — CID 111049228

IUPAC2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(cyclobutylmethyl)guanidine
SMILESN/C(=N\Cc1ccc(N2CCCCCC2)nc1)NCC1CCC1
InChIInChI=1S/C18H29N5/c19-18(21-12-15-6-5-7-15)22-14-16-8-9-17(20-13-16)23-10-3-1-2-4-11-23/h8-9,13,15H,1-7,10-12,14H2,(H3,19,21,22)
InChIKeyGOGJKBAMJPHFKK-UHFFFAOYSA-N
MW315.46 g/mol
LogP2.67
Rot. Bonds5

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

2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(cyclobutylmethyl)guanidine (PubChem CID 111049228) has the molecular formula C18H29N5 and a molecular weight of 315.46 g/mol. Its IUPAC name is 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(cyclobutylmethyl)guanidine.

Molecular Properties

Compound Name2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(cyclobutylmethyl)guanidine
PubChem CID111049228
Molecular FormulaC18H29N5
Molecular Weight315.46 g/mol
Exact Mass315.24
IUPAC Name2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(cyclobutylmethyl)guanidine
SMILESN/C(=N\Cc1ccc(N2CCCCCC2)nc1)NCC1CCC1
InChIInChI=1S/C18H29N5/c19-18(21-12-15-6-5-7-15)22-14-16-8-9-17(20-13-16)23-10-3-1-2-4-11-23/h8-9,13,15H,1-7,10-12,14H2,(H3,19,21,22)
InChIKeyGOGJKBAMJPHFKK-UHFFFAOYSA-N
XLogP2.67
TPSA66.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 52.67
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-(cyclobutylmethyl)-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111040089
1-(cyclobutylmethyl)-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111048779
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(cyclobutylmethyl)guanidine
CID 111805522
1-cyclohexyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111048820
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-tert-butylguanidine
CID 111049192
1-(cyclobutylmethyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111036389
1-(cyclobutylmethyl)-2-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]guanidine
CID 110004848
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)guanidine
CID 111049174
N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111048899
2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-1-propylguanidine
CID 111048732
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111049173
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1,3-diethylguanidine;hydroiodide
CID 110925737

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(cyclobutylmethyl)guanidine?
The IUPAC name of 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(cyclobutylmethyl)guanidine (CID 111049228) is 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(cyclobutylmethyl)guanidine.
What is the SMILES notation for 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(cyclobutylmethyl)guanidine?
The canonical SMILES for 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(cyclobutylmethyl)guanidine is N/C(=N\Cc1ccc(N2CCCCCC2)nc1)NCC1CCC1.
What is the InChIKey of 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(cyclobutylmethyl)guanidine?
The InChIKey is GOGJKBAMJPHFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5/c19-18(21-12-15-6-5-7-15)22-14-16-8-9-17(20-13-16)23-10-3-1-2-4-11-23/h8-9,13,15H,1-7,10-12,14H2,(H3,19,21,22).
What are the key properties of 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(cyclobutylmethyl)guanidine?
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(cyclobutylmethyl)guanidine has a molecular weight of 315.46 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(cyclobutylmethyl)guanidine is sourced from PubChem (CID 111049228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).