2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine

C21H35N5O2 — CID 111642958

IUPAC2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
SMILESC/N=C(\NCCCOCC1CCOCC1)NCc1ccc(N2CCCC2)nc1
InChIInChI=1S/C21H35N5O2/c1-22-21(23-9-4-12-28-17-18-7-13-27-14-8-18)25-16-19-5-6-20(24-15-19)26-10-2-3-11-26/h5-6,15,18H,2-4,7-14,16-17H2,1H3,(H2,22,23,25)
InChIKeySYFQSVBPYJPSJV-UHFFFAOYSA-N
MW389.54 g/mol
LogP2.18
Rot. Bonds9

About 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine

2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine (PubChem CID 111642958) has the molecular formula C21H35N5O2 and a molecular weight of 389.54 g/mol. Its IUPAC name is 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
PubChem CID111642958
Molecular FormulaC21H35N5O2
Molecular Weight389.54 g/mol
Exact Mass389.28
IUPAC Name2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
SMILESC/N=C(\NCCCOCC1CCOCC1)NCc1ccc(N2CCCC2)nc1
InChIInChI=1S/C21H35N5O2/c1-22-21(23-9-4-12-28-17-18-7-13-27-14-8-18)25-16-19-5-6-20(24-15-19)26-10-2-3-11-26/h5-6,15,18H,2-4,7-14,16-17H2,1H3,(H2,22,23,25)
InChIKeySYFQSVBPYJPSJV-UHFFFAOYSA-N
XLogP2.18
TPSA71.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 52.18
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

2-methyl-1-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644923
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642030
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111391382
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110973167
1-(3-cyclopentylpropyl)-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111946529
1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644469
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111946126
2-methyl-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644065
1-(3-ethoxypropyl)-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111222259
1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111646959
1-[(4-bromophenyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111977687
1-[3-(cyclopropylmethoxy)propyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine
CID 111392181

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine (CID 111642958) is 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine is C/N=C(\NCCCOCC1CCOCC1)NCc1ccc(N2CCCC2)nc1.
What is the InChIKey of 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine?
The InChIKey is SYFQSVBPYJPSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2/c1-22-21(23-9-4-12-28-17-18-7-13-27-14-8-18)25-16-19-5-6-20(24-15-19)26-10-2-3-11-26/h5-6,15,18H,2-4,7-14,16-17H2,1H3,(H2,22,23,25).
What are the key properties of 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine?
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine has a molecular weight of 389.54 g/mol, XLogP of 2.18, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111642958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).