2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1,1,3,3-tetramethylguanidine

C17H29N5 — CID 111049216

IUPAC2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1,1,3,3-tetramethylguanidine
SMILESCN(C)C(=NCc1ccc(N2CCCCCC2)nc1)N(C)C
InChIInChI=1S/C17H29N5/c1-20(2)17(21(3)4)19-14-15-9-10-16(18-13-15)22-11-7-5-6-8-12-22/h9-10,13H,5-8,11-12,14H2,1-4H3
InChIKeyIDMJEEFVMGVERC-UHFFFAOYSA-N
MW303.45 g/mol
LogP2.44
Rot. Bonds3

About 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1,1,3,3-tetramethylguanidine

2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1,1,3,3-tetramethylguanidine (PubChem CID 111049216) has the molecular formula C17H29N5 and a molecular weight of 303.45 g/mol. Its IUPAC name is 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1,1,3,3-tetramethylguanidine.

Molecular Properties

Compound Name2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1,1,3,3-tetramethylguanidine
PubChem CID111049216
Molecular FormulaC17H29N5
Molecular Weight303.45 g/mol
Exact Mass303.24
IUPAC Name2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1,1,3,3-tetramethylguanidine
SMILESCN(C)C(=NCc1ccc(N2CCCCCC2)nc1)N(C)C
InChIInChI=1S/C17H29N5/c1-20(2)17(21(3)4)19-14-15-9-10-16(18-13-15)22-11-7-5-6-8-12-22/h9-10,13H,5-8,11-12,14H2,1-4H3
InChIKeyIDMJEEFVMGVERC-UHFFFAOYSA-N
XLogP2.44
TPSA34.97 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 52.44
H-Bond Donors ≤ 50
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

2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1,1,3,3-tetramethylguanidine
CID 111805510
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1,3-diethylguanidine;hydroiodide
CID 110925737
N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111048899
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-tert-butylguanidine
CID 111049192
2-[[N-ethyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365198
N-ethyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110955079
1-cyclohexyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111048820
N'-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 110920159
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide
CID 110964184
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416884
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-benzyl-3-ethylguanidine;hydroiodide
CID 110952121
1-ethyl-3-propan-2-yl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111127196

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1,1,3,3-tetramethylguanidine?
The IUPAC name of 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1,1,3,3-tetramethylguanidine (CID 111049216) is 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1,1,3,3-tetramethylguanidine.
What is the SMILES notation for 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1,1,3,3-tetramethylguanidine?
The canonical SMILES for 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1,1,3,3-tetramethylguanidine is CN(C)C(=NCc1ccc(N2CCCCCC2)nc1)N(C)C.
What is the InChIKey of 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1,1,3,3-tetramethylguanidine?
The InChIKey is IDMJEEFVMGVERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5/c1-20(2)17(21(3)4)19-14-15-9-10-16(18-13-15)22-11-7-5-6-8-12-22/h9-10,13H,5-8,11-12,14H2,1-4H3.
What are the key properties of 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1,1,3,3-tetramethylguanidine?
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1,1,3,3-tetramethylguanidine has a molecular weight of 303.45 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 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]-1,1,3,3-tetramethylguanidine is sourced from PubChem (CID 111049216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).