1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-propan-2-ylguanidine

C17H29N5 — CID 111125338

IUPAC1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-propan-2-ylguanidine
SMILESC/N=C(/NCc1ccc(N2CCCCCC2)nc1)NC(C)C
InChIInChI=1S/C17H29N5/c1-14(2)21-17(18-3)20-13-15-8-9-16(19-12-15)22-10-6-4-5-7-11-22/h8-9,12,14H,4-7,10-11,13H2,1-3H3,(H2,18,20,21)
InChIKeyOTTSSCIVTAZDMD-UHFFFAOYSA-N
MW303.45 g/mol
LogP2.54
Rot. Bonds4

About 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-propan-2-ylguanidine

1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-propan-2-ylguanidine (PubChem CID 111125338) has the molecular formula C17H29N5 and a molecular weight of 303.45 g/mol. Its IUPAC name is 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-propan-2-ylguanidine.

Molecular Properties

Compound Name1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-propan-2-ylguanidine
PubChem CID111125338
Molecular FormulaC17H29N5
Molecular Weight303.45 g/mol
Exact Mass303.24
IUPAC Name1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-propan-2-ylguanidine
SMILESC/N=C(/NCc1ccc(N2CCCCCC2)nc1)NC(C)C
InChIInChI=1S/C17H29N5/c1-14(2)21-17(18-3)20-13-15-8-9-16(19-12-15)22-10-6-4-5-7-11-22/h8-9,12,14H,4-7,10-11,13H2,1-3H3,(H2,18,20,21)
InChIKeyOTTSSCIVTAZDMD-UHFFFAOYSA-N
XLogP2.54
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 52.54
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-dimethyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 110914853
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-tert-butyl-2-methylguanidine;hydroiodide
CID 110964182
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111760424
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110967548
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111610506
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110973167
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
CID 111957951
1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000568
2-methyl-1-(3-methylbutan-2-yl)-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111000294
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111971862
2-methyl-1-(2-phenylethyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111135667
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111899420

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-propan-2-ylguanidine?
The IUPAC name of 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-propan-2-ylguanidine (CID 111125338) is 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-propan-2-ylguanidine.
What is the SMILES notation for 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-propan-2-ylguanidine?
The canonical SMILES for 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-propan-2-ylguanidine is C/N=C(/NCc1ccc(N2CCCCCC2)nc1)NC(C)C.
What is the InChIKey of 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-propan-2-ylguanidine?
The InChIKey is OTTSSCIVTAZDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5/c1-14(2)21-17(18-3)20-13-15-8-9-16(19-12-15)22-10-6-4-5-7-11-22/h8-9,12,14H,4-7,10-11,13H2,1-3H3,(H2,18,20,21).
What are the key properties of 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-propan-2-ylguanidine?
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-propan-2-ylguanidine has a molecular weight of 303.45 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-propan-2-ylguanidine is sourced from PubChem (CID 111125338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).