N-[3-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide

C20H33IN4O2S — CID 111627349

IUPACN-[3-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C2CCCO2)c1)NCCCCSC.I
InChIInChI=1S/C20H32N4O2S.HI/c1-3-21-20(22-11-4-5-13-27-2)23-15-16-8-6-9-17(14-16)24-19(25)18-10-7-12-26-18;/h6,8-9,14,18H,3-5,7,10-13,15H2,1-2H3,(H,24,25)(H2,21,22,23);1H
InChIKeyCCOYESMRNWWQJZ-UHFFFAOYSA-N
MW520.48 g/mol
LogP3.62
Rot. Bonds10

About N-[3-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide

N-[3-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide (PubChem CID 111627349) has the molecular formula C20H33IN4O2S and a molecular weight of 520.48 g/mol. Its IUPAC name is N-[3-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
PubChem CID111627349
Molecular FormulaC20H33IN4O2S
Molecular Weight520.48 g/mol
Exact Mass520.14
IUPAC NameN-[3-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C2CCCO2)c1)NCCCCSC.I
InChIInChI=1S/C20H32N4O2S.HI/c1-3-21-20(22-11-4-5-13-27-2)23-15-16-8-6-9-17(14-16)24-19(25)18-10-7-12-26-18;/h6,8-9,14,18H,3-5,7,10-13,15H2,1-2H3,(H,24,25)(H2,21,22,23);1H
InChIKeyCCOYESMRNWWQJZ-UHFFFAOYSA-N
XLogP3.62
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.48
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

N-[3-[[bis(ethylamino)methylideneamino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 110918381
N-[3-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111357775
N-[3-[[[(benzylamino)-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 110952623
N-[3-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111407799
N-[3-[[[ethylamino-[3-(2-oxoazepan-1-yl)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111347853
N-[3-[[[(benzylamino)-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 110952624
N-[3-[[[(cyclopentylamino)-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 110990212
N-[3-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111349393
N-[3-[[[ethylamino-(2-methylpropylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111178604
N-[3-[[[ethylamino-[(4-methylphenyl)methylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111244658
N-[3-[[[ethylamino-(2-phenoxyethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111004921
N-[3-[[[ethylamino-(3-indol-1-ylpropylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111341276

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide?
The IUPAC name of N-[3-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide (CID 111627349) is N-[3-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide?
The canonical SMILES for N-[3-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide is CCN/C(=N\Cc1cccc(NC(=O)C2CCCO2)c1)NCCCCSC.I.
What is the InChIKey of N-[3-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide?
The InChIKey is CCOYESMRNWWQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2S.HI/c1-3-21-20(22-11-4-5-13-27-2)23-15-16-8-6-9-17(14-16)24-19(25)18-10-7-12-26-18;/h6,8-9,14,18H,3-5,7,10-13,15H2,1-2H3,(H,24,25)(H2,21,22,23);1H.
What are the key properties of N-[3-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide?
N-[3-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide has a molecular weight of 520.48 g/mol, XLogP of 3.62, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide is sourced from PubChem (CID 111627349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).