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

C21H37N5O2 — CID 111643030

IUPAC1-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine
SMILESCCN/C(=N\CCCOCC1CCOCC1)NCCCCNc1ccccn1
InChIInChI=1S/C21H37N5O2/c1-2-22-21(25-13-6-5-12-24-20-8-3-4-11-23-20)26-14-7-15-28-18-19-9-16-27-17-10-19/h3-4,8,11,19H,2,5-7,9-10,12-18H2,1H3,(H,23,24)(H2,22,25,26)
InChIKeyQTXOLDBUWDJWHJ-UHFFFAOYSA-N
MW391.56 g/mol
LogP2.66
Rot. Bonds13

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

1-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine (PubChem CID 111643030) has the molecular formula C21H37N5O2 and a molecular weight of 391.56 g/mol. Its IUPAC name is 1-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine
PubChem CID111643030
Molecular FormulaC21H37N5O2
Molecular Weight391.56 g/mol
Exact Mass391.29
IUPAC Name1-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine
SMILESCCN/C(=N\CCCOCC1CCOCC1)NCCCCNc1ccccn1
InChIInChI=1S/C21H37N5O2/c1-2-22-21(25-13-6-5-12-24-20-8-3-4-11-23-20)26-14-7-15-28-18-19-9-16-27-17-10-19/h3-4,8,11,19H,2,5-7,9-10,12-18H2,1H3,(H,23,24)(H2,22,25,26)
InChIKeyQTXOLDBUWDJWHJ-UHFFFAOYSA-N
XLogP2.66
TPSA79.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 52.66
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-(oxolan-3-ylmethoxy)propyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111646364
2-(3-anilinopropyl)-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644667
1-ethyl-3-(5-methoxypentyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642674
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111643464
1-ethyl-3-[2-(2-nitroanilino)ethyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111643010
1-[7-(dimethylamino)heptyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644682
1-[2-(4-bromophenoxy)ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644664
1-[2-(3-bromophenoxy)ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642512
1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111643522
1-ethyl-3-(2-methoxyethyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643487
1-[7-(dimethylamino)heptyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644681
1-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111642556

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine?
The IUPAC name of 1-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine (CID 111643030) is 1-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine?
The canonical SMILES for 1-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine is CCN/C(=N\CCCOCC1CCOCC1)NCCCCNc1ccccn1.
What is the InChIKey of 1-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine?
The InChIKey is QTXOLDBUWDJWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O2/c1-2-22-21(25-13-6-5-12-24-20-8-3-4-11-23-20)26-14-7-15-28-18-19-9-16-27-17-10-19/h3-4,8,11,19H,2,5-7,9-10,12-18H2,1H3,(H,23,24)(H2,22,25,26).
What are the key properties of 1-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine?
1-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine has a molecular weight of 391.56 g/mol, XLogP of 2.66, 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-(oxan-4-ylmethoxy)propyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine is sourced from PubChem (CID 111643030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).