N-[3-[[[2-(furan-2-yl)ethylamino]-(prop-2-enylamino)methylidene]amino]propyl]acetamide;hydroiodide

C15H25IN4O2 — CID 136920678

IUPACN-[3-[[[2-(furan-2-yl)ethylamino]-(prop-2-enylamino)methylidene]amino]propyl]acetamide;hydroiodide
SMILESC=CCN/C(=N\CCCNC(C)=O)NCCc1ccco1.I
InChIInChI=1S/C15H24N4O2.HI/c1-3-8-17-15(18-10-5-9-16-13(2)20)19-11-7-14-6-4-12-21-14;/h3-4,6,12H,1,5,7-11H2,2H3,(H,16,20)(H2,17,18,19);1H
InChIKeyCTBOOQSJBZHRKP-UHFFFAOYSA-N
MW420.30 g/mol
LogP1.69
Rot. Bonds9

About N-[3-[[[2-(furan-2-yl)ethylamino]-(prop-2-enylamino)methylidene]amino]propyl]acetamide;hydroiodide

N-[3-[[[2-(furan-2-yl)ethylamino]-(prop-2-enylamino)methylidene]amino]propyl]acetamide;hydroiodide (PubChem CID 136920678) has the molecular formula C15H25IN4O2 and a molecular weight of 420.30 g/mol. Its IUPAC name is N-[3-[[[2-(furan-2-yl)ethylamino]-(prop-2-enylamino)methylidene]amino]propyl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[2-(furan-2-yl)ethylamino]-(prop-2-enylamino)methylidene]amino]propyl]acetamide;hydroiodide
PubChem CID136920678
Molecular FormulaC15H25IN4O2
Molecular Weight420.30 g/mol
Exact Mass420.10
IUPAC NameN-[3-[[[2-(furan-2-yl)ethylamino]-(prop-2-enylamino)methylidene]amino]propyl]acetamide;hydroiodide
SMILESC=CCN/C(=N\CCCNC(C)=O)NCCc1ccco1.I
InChIInChI=1S/C15H24N4O2.HI/c1-3-8-17-15(18-10-5-9-16-13(2)20)19-11-7-14-6-4-12-21-14;/h3-4,6,12H,1,5,7-11H2,2H3,(H,16,20)(H2,17,18,19);1H
InChIKeyCTBOOQSJBZHRKP-UHFFFAOYSA-N
XLogP1.69
TPSA78.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 51.69
H-Bond Donors ≤ 53
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(3-fluoropropyl)-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 136701224
1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-prop-2-enylguanidine;hydroiodide
CID 110982244
1-[2-(furan-2-yl)ethyl]-2-(6-methylsulfanylhexyl)-3-prop-2-enylguanidine
CID 136701213
N-[3-[[[2-(furan-2-yl)ethylamino]-(2-phenylsulfanylethylamino)methylidene]amino]propyl]acetamide
CID 111842352
N-[3-[[(butan-2-ylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]propyl]acetamide
CID 111842232
2-[2-(furan-2-yl)ethyl]-1-[2-(2-methylpyrazol-3-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 136701246
2-[3-(cyclopropylmethoxy)propyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine
CID 136922951
2-[2-(furan-2-yl)ethyl]-1-prop-2-enyl-3-prop-2-ynylguanidine;hydroiodide
CID 136922974
2-[(5-ethylthiophen-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111354073
1-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-ylethyl)-3-prop-2-enylguanidine
CID 136924075
1-[2-(furan-2-yl)ethyl]-2-(3-piperidin-1-ylbutyl)-3-prop-2-enylguanidine;hydroiodide
CID 136701240
2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111548560

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[2-(furan-2-yl)ethylamino]-(prop-2-enylamino)methylidene]amino]propyl]acetamide;hydroiodide?
The IUPAC name of N-[3-[[[2-(furan-2-yl)ethylamino]-(prop-2-enylamino)methylidene]amino]propyl]acetamide;hydroiodide (CID 136920678) is N-[3-[[[2-(furan-2-yl)ethylamino]-(prop-2-enylamino)methylidene]amino]propyl]acetamide;hydroiodide.
What is the SMILES notation for N-[3-[[[2-(furan-2-yl)ethylamino]-(prop-2-enylamino)methylidene]amino]propyl]acetamide;hydroiodide?
The canonical SMILES for N-[3-[[[2-(furan-2-yl)ethylamino]-(prop-2-enylamino)methylidene]amino]propyl]acetamide;hydroiodide is C=CCN/C(=N\CCCNC(C)=O)NCCc1ccco1.I.
What is the InChIKey of N-[3-[[[2-(furan-2-yl)ethylamino]-(prop-2-enylamino)methylidene]amino]propyl]acetamide;hydroiodide?
The InChIKey is CTBOOQSJBZHRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2.HI/c1-3-8-17-15(18-10-5-9-16-13(2)20)19-11-7-14-6-4-12-21-14;/h3-4,6,12H,1,5,7-11H2,2H3,(H,16,20)(H2,17,18,19);1H.
What are the key properties of N-[3-[[[2-(furan-2-yl)ethylamino]-(prop-2-enylamino)methylidene]amino]propyl]acetamide;hydroiodide?
N-[3-[[[2-(furan-2-yl)ethylamino]-(prop-2-enylamino)methylidene]amino]propyl]acetamide;hydroiodide has a molecular weight of 420.30 g/mol, XLogP of 1.69, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[2-(furan-2-yl)ethylamino]-(prop-2-enylamino)methylidene]amino]propyl]acetamide;hydroiodide is sourced from PubChem (CID 136920678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).