1-ethyl-2-(3-morpholin-4-ylpropyl)-3-prop-2-ynylguanidine

C13H24N4O — CID 136925418

IUPAC1-ethyl-2-(3-morpholin-4-ylpropyl)-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N/CCCN1CCOCC1)NCC
InChIInChI=1S/C13H24N4O/c1-3-6-15-13(14-4-2)16-7-5-8-17-9-11-18-12-10-17/h1H,4-12H2,2H3,(H2,14,15,16)
InChIKeyXCBWBOBVUOXAHK-UHFFFAOYSA-N
MW252.36 g/mol
LogP-0.10
Rot. Bonds6

About 1-ethyl-2-(3-morpholin-4-ylpropyl)-3-prop-2-ynylguanidine

1-ethyl-2-(3-morpholin-4-ylpropyl)-3-prop-2-ynylguanidine (PubChem CID 136925418) has the molecular formula C13H24N4O and a molecular weight of 252.36 g/mol. Its IUPAC name is 1-ethyl-2-(3-morpholin-4-ylpropyl)-3-prop-2-ynylguanidine.

Molecular Properties

Compound Name1-ethyl-2-(3-morpholin-4-ylpropyl)-3-prop-2-ynylguanidine
PubChem CID136925418
Molecular FormulaC13H24N4O
Molecular Weight252.36 g/mol
Exact Mass252.20
IUPAC Name1-ethyl-2-(3-morpholin-4-ylpropyl)-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N/CCCN1CCOCC1)NCC
InChIInChI=1S/C13H24N4O/c1-3-6-15-13(14-4-2)16-7-5-8-17-9-11-18-12-10-17/h1H,4-12H2,2H3,(H2,14,15,16)
InChIKeyXCBWBOBVUOXAHK-UHFFFAOYSA-N
XLogP-0.10
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-(2-morpholin-4-ylethyl)-3-prop-2-ynylguanidine
CID 136924073
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188192
1-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]-3-prop-2-ynylguanidine;hydroiodide
CID 136920988
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-ethyl-3-prop-2-ynylguanidine
CID 136921735
1-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111187649
1-cyclopentyl-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine
CID 110990839
1-ethyl-3-(2-methoxyethyl)-2-(4-morpholin-4-ylbutyl)guanidine
CID 110939994
1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111848824
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine
CID 111494360
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110971730
1-ethyl-3-(2-methoxyethyl)-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 110939993
methyl 5-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]pentanoate
CID 110971881

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(3-morpholin-4-ylpropyl)-3-prop-2-ynylguanidine?
The IUPAC name of 1-ethyl-2-(3-morpholin-4-ylpropyl)-3-prop-2-ynylguanidine (CID 136925418) is 1-ethyl-2-(3-morpholin-4-ylpropyl)-3-prop-2-ynylguanidine.
What is the SMILES notation for 1-ethyl-2-(3-morpholin-4-ylpropyl)-3-prop-2-ynylguanidine?
The canonical SMILES for 1-ethyl-2-(3-morpholin-4-ylpropyl)-3-prop-2-ynylguanidine is C#CCN/C(=N/CCCN1CCOCC1)NCC.
What is the InChIKey of 1-ethyl-2-(3-morpholin-4-ylpropyl)-3-prop-2-ynylguanidine?
The InChIKey is XCBWBOBVUOXAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O/c1-3-6-15-13(14-4-2)16-7-5-8-17-9-11-18-12-10-17/h1H,4-12H2,2H3,(H2,14,15,16).
What are the key properties of 1-ethyl-2-(3-morpholin-4-ylpropyl)-3-prop-2-ynylguanidine?
1-ethyl-2-(3-morpholin-4-ylpropyl)-3-prop-2-ynylguanidine has a molecular weight of 252.36 g/mol, XLogP of -0.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(3-morpholin-4-ylpropyl)-3-prop-2-ynylguanidine is sourced from PubChem (CID 136925418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).