2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine

C21H37N5O2 — CID 111314096

IUPAC2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
SMILESCCCCOc1ncccc1C/N=C(\NCC)NCC(C)(C)N1CCOCC1
InChIInChI=1S/C21H37N5O2/c1-5-7-13-28-19-18(9-8-10-23-19)16-24-20(22-6-2)25-17-21(3,4)26-11-14-27-15-12-26/h8-10H,5-7,11-17H2,1-4H3,(H2,22,24,25)
InChIKeyDVNSAUPWPNKXFS-UHFFFAOYSA-N
MW391.56 g/mol
LogP2.43
Rot. Bonds10

About 2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine

2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine (PubChem CID 111314096) has the molecular formula C21H37N5O2 and a molecular weight of 391.56 g/mol. Its IUPAC name is 2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
PubChem CID111314096
Molecular FormulaC21H37N5O2
Molecular Weight391.56 g/mol
Exact Mass391.29
IUPAC Name2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
SMILESCCCCOc1ncccc1C/N=C(\NCC)NCC(C)(C)N1CCOCC1
InChIInChI=1S/C21H37N5O2/c1-5-7-13-28-19-18(9-8-10-23-19)16-24-20(22-6-2)25-17-21(3,4)26-11-14-27-15-12-26/h8-10H,5-7,11-17H2,1-4H3,(H2,22,24,25)
InChIKeyDVNSAUPWPNKXFS-UHFFFAOYSA-N
XLogP2.43
TPSA71.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 52.43
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-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111313165
1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111314035
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111315747
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111313565
1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-(naphthalen-1-ylmethyl)guanidine;hydroiodide
CID 111315657
1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine
CID 111931054
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111314666
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111314303
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 109417991
1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 111315710
2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110939813
2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111850233

Frequently Asked Questions

What is the IUPAC name of 2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine (CID 111314096) is 2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine is CCCCOc1ncccc1C/N=C(\NCC)NCC(C)(C)N1CCOCC1.
What is the InChIKey of 2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
The InChIKey is DVNSAUPWPNKXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O2/c1-5-7-13-28-19-18(9-8-10-23-19)16-24-20(22-6-2)25-17-21(3,4)26-11-14-27-15-12-26/h8-10H,5-7,11-17H2,1-4H3,(H2,22,24,25).
What are the key properties of 2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine has a molecular weight of 391.56 g/mol, XLogP of 2.43, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111314096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).