1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine

C24H35N5O2 — CID 109460484

IUPAC1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(N2CCCCCC2)nc1)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C24H35N5O2/c1-25-24(28-21-9-7-10-22(17-21)31-16-8-15-30-2)27-19-20-11-12-23(26-18-20)29-13-5-3-4-6-14-29/h7,9-12,17-18H,3-6,8,13-16,19H2,1-2H3,(H2,25,27,28)
InChIKeyHQWGSFTUQVCNAB-UHFFFAOYSA-N
MW425.58 g/mol
LogP4.06
Rot. Bonds9

About 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine

1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine (PubChem CID 109460484) has the molecular formula C24H35N5O2 and a molecular weight of 425.58 g/mol. Its IUPAC name is 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
PubChem CID109460484
Molecular FormulaC24H35N5O2
Molecular Weight425.58 g/mol
Exact Mass425.28
IUPAC Name1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(N2CCCCCC2)nc1)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C24H35N5O2/c1-25-24(28-21-9-7-10-22(17-21)31-16-8-15-30-2)27-19-20-11-12-23(26-18-20)29-13-5-3-4-6-14-29/h7,9-12,17-18H,3-6,8,13-16,19H2,1-2H3,(H2,25,27,28)
InChIKeyHQWGSFTUQVCNAB-UHFFFAOYSA-N
XLogP4.06
TPSA71.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109461201
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 109462440
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110973167
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 109460416
1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109461216
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine
CID 109461178
N-[3-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 109459954
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 109462413
1-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109461199
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 109461866
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 109461747
1-[(3-chlorophenyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109460424

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine?
The IUPAC name of 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine (CID 109460484) is 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine.
What is the SMILES notation for 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine?
The canonical SMILES for 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine is C/N=C(\NCc1ccc(N2CCCCCC2)nc1)Nc1cccc(OCCCOC)c1.
What is the InChIKey of 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine?
The InChIKey is HQWGSFTUQVCNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O2/c1-25-24(28-21-9-7-10-22(17-21)31-16-8-15-30-2)27-19-20-11-12-23(26-18-20)29-13-5-3-4-6-14-29/h7,9-12,17-18H,3-6,8,13-16,19H2,1-2H3,(H2,25,27,28).
What are the key properties of 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine?
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine has a molecular weight of 425.58 g/mol, XLogP of 4.06, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine is sourced from PubChem (CID 109460484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).