1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine

C20H35N5O2 — CID 111646364

IUPAC1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine
SMILESCCN/C(=N\CCCOCC1CCOC1)NCCCCNc1ccccn1
InChIInChI=1S/C20H35N5O2/c1-2-21-20(25-13-7-14-26-16-18-9-15-27-17-18)24-12-6-5-11-23-19-8-3-4-10-22-19/h3-4,8,10,18H,2,5-7,9,11-17H2,1H3,(H,22,23)(H2,21,24,25)
InChIKeyJYAOWCMLMBBCOV-UHFFFAOYSA-N
MW377.53 g/mol
LogP2.27
Rot. Bonds13

About 1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine

1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine (PubChem CID 111646364) has the molecular formula C20H35N5O2 and a molecular weight of 377.53 g/mol. Its IUPAC name is 1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine
PubChem CID111646364
Molecular FormulaC20H35N5O2
Molecular Weight377.53 g/mol
Exact Mass377.28
IUPAC Name1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine
SMILESCCN/C(=N\CCCOCC1CCOC1)NCCCCNc1ccccn1
InChIInChI=1S/C20H35N5O2/c1-2-21-20(25-13-7-14-26-16-18-9-15-27-17-18)24-12-6-5-11-23-19-8-3-4-10-22-19/h3-4,8,10,18H,2,5-7,9,11-17H2,1H3,(H,22,23)(H2,21,24,25)
InChIKeyJYAOWCMLMBBCOV-UHFFFAOYSA-N
XLogP2.27
TPSA79.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 52.27
H-Bond Donors ≤ 53
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-[3-(oxan-4-ylmethoxy)propyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111643030
1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-(2-phenylethyl)guanidine
CID 111647724
1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-(2-pyrazol-1-ylethyl)guanidine
CID 111646738
1-ethyl-3-[4-(4-fluorophenoxy)butyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111648104
1-ethyl-3-[4-(4-methylphenoxy)butyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111647355
1-ethyl-3-hexyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645451
1-[2-(2,6-dimethylphenoxy)ethyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111646328
1-ethyl-3-(5-methoxypentyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645976
1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645862
1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111646771
1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 111647744
1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647240

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine?
The IUPAC name of 1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine (CID 111646364) is 1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine?
The canonical SMILES for 1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine is CCN/C(=N\CCCOCC1CCOC1)NCCCCNc1ccccn1.
What is the InChIKey of 1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine?
The InChIKey is JYAOWCMLMBBCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O2/c1-2-21-20(25-13-7-14-26-16-18-9-15-27-17-18)24-12-6-5-11-23-19-8-3-4-10-22-19/h3-4,8,10,18H,2,5-7,9,11-17H2,1H3,(H,22,23)(H2,21,24,25).
What are the key properties of 1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine?
1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine has a molecular weight of 377.53 g/mol, XLogP of 2.27, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine is sourced from PubChem (CID 111646364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).