2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide

C22H30IN5O3 — CID 111300370

IUPAC2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
SMILESC#Cc1cccc(NC(=O)C/N=C(\NCC)N2CCN(C(=O)C3CCCO3)CC2)c1.I
InChIInChI=1S/C22H29N5O3.HI/c1-3-17-7-5-8-18(15-17)25-20(28)16-24-22(23-4-2)27-12-10-26(11-13-27)21(29)19-9-6-14-30-19;/h1,5,7-8,15,19H,4,6,9-14,16H2,2H3,(H,23,24)(H,25,28);1H
InChIKeyFKSMITKMPBAAAR-UHFFFAOYSA-N
MW539.42 g/mol
LogP1.51
Rot. Bonds5

About 2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide

2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide (PubChem CID 111300370) has the molecular formula C22H30IN5O3 and a molecular weight of 539.42 g/mol. Its IUPAC name is 2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
PubChem CID111300370
Molecular FormulaC22H30IN5O3
Molecular Weight539.42 g/mol
Exact Mass539.14
IUPAC Name2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
SMILESC#Cc1cccc(NC(=O)C/N=C(\NCC)N2CCN(C(=O)C3CCCO3)CC2)c1.I
InChIInChI=1S/C22H29N5O3.HI/c1-3-17-7-5-8-18(15-17)25-20(28)16-24-22(23-4-2)27-12-10-26(11-13-27)21(29)19-9-6-14-30-19;/h1,5,7-8,15,19H,4,6,9-14,16H2,2H3,(H,23,24)(H,25,28);1H
InChIKeyFKSMITKMPBAAAR-UHFFFAOYSA-N
XLogP1.51
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.42
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111300792
2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 111742776
2-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]-N-(3-ethynylphenyl)acetamide
CID 111144522
ethyl 1-[N-ethyl-N'-[2-(3-ethynylanilino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155867
N-[3-[[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]-2-methylbutanamide
CID 111301417
2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111301223
N-[3-[2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111301724
2-[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide
CID 111622890
2-[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]-N-(3-ethynylphenyl)acetamide
CID 111930361
N'-[(3-chlorophenyl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300851
2-[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 111408536
N-ethyl-N'-[2-(3-methylphenyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300502

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide?
The IUPAC name of 2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide (CID 111300370) is 2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide is C#Cc1cccc(NC(=O)C/N=C(\NCC)N2CCN(C(=O)C3CCCO3)CC2)c1.I.
What is the InChIKey of 2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide?
The InChIKey is FKSMITKMPBAAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3.HI/c1-3-17-7-5-8-18(15-17)25-20(28)16-24-22(23-4-2)27-12-10-26(11-13-27)21(29)19-9-6-14-30-19;/h1,5,7-8,15,19H,4,6,9-14,16H2,2H3,(H,23,24)(H,25,28);1H.
What are the key properties of 2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide?
2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide has a molecular weight of 539.42 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide is sourced from PubChem (CID 111300370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).