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

C22H34IN5O4 — CID 111301724

IUPACN-[3-[2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]ethoxy]phenyl]acetamide;hydroiodide
SMILESCCN/C(=N\CCOc1cccc(NC(C)=O)c1)N1CCN(C(=O)C2CCCO2)CC1.I
InChIInChI=1S/C22H33N5O4.HI/c1-3-23-22(24-9-15-30-19-7-4-6-18(16-19)25-17(2)28)27-12-10-26(11-13-27)21(29)20-8-5-14-31-20;/h4,6-7,16,20H,3,5,8-15H2,1-2H3,(H,23,24)(H,25,28);1H
InChIKeyMWDWHOZXFJQZEJ-UHFFFAOYSA-N
MW559.45 g/mol
LogP1.93
Rot. Bonds7

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

N-[3-[2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]ethoxy]phenyl]acetamide;hydroiodide (PubChem CID 111301724) has the molecular formula C22H34IN5O4 and a molecular weight of 559.45 g/mol. Its IUPAC name is N-[3-[2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]ethoxy]phenyl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]ethoxy]phenyl]acetamide;hydroiodide
PubChem CID111301724
Molecular FormulaC22H34IN5O4
Molecular Weight559.45 g/mol
Exact Mass559.17
IUPAC NameN-[3-[2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]ethoxy]phenyl]acetamide;hydroiodide
SMILESCCN/C(=N\CCOc1cccc(NC(C)=O)c1)N1CCN(C(=O)C2CCCO2)CC1.I
InChIInChI=1S/C22H33N5O4.HI/c1-3-23-22(24-9-15-30-19-7-4-6-18(16-19)25-17(2)28)27-12-10-26(11-13-27)21(29)20-8-5-14-31-20;/h4,6-7,16,20H,3,5,8-15H2,1-2H3,(H,23,24)(H,25,28);1H
InChIKeyMWDWHOZXFJQZEJ-UHFFFAOYSA-N
XLogP1.93
TPSA95.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.45
LogP ≤ 51.93
H-Bond Donors ≤ 52
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(3-chlorophenoxy)ethyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301750
N-[3-[2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111300978
N-[3-[2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 110963758
N-ethyl-4-(oxolane-2-carbonyl)-N'-(3-phenoxypropyl)piperazine-1-carboximidamide;hydroiodide
CID 111300862
N-[3-[2-[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]ethoxy]phenyl]acetamide
CID 111211101
N-ethyl-N'-[2-(3-methoxyphenyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301809
N-ethyl-N'-[2-hydroxy-3-(3-methylphenoxy)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302690
N-ethyl-4-(oxolane-2-carbonyl)-N'-propylpiperazine-1-carboximidamide;hydroiodide
CID 111302220
N-[3-[[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111300792
N-ethyl-N'-[2-(3-methylphenyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300502
N-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111302626
2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 111300370

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]ethoxy]phenyl]acetamide;hydroiodide?
The IUPAC name of N-[3-[2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]ethoxy]phenyl]acetamide;hydroiodide (CID 111301724) is N-[3-[2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]ethoxy]phenyl]acetamide;hydroiodide.
What is the SMILES notation for N-[3-[2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]ethoxy]phenyl]acetamide;hydroiodide?
The canonical SMILES for N-[3-[2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]ethoxy]phenyl]acetamide;hydroiodide is CCN/C(=N\CCOc1cccc(NC(C)=O)c1)N1CCN(C(=O)C2CCCO2)CC1.I.
What is the InChIKey of N-[3-[2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]ethoxy]phenyl]acetamide;hydroiodide?
The InChIKey is MWDWHOZXFJQZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O4.HI/c1-3-23-22(24-9-15-30-19-7-4-6-18(16-19)25-17(2)28)27-12-10-26(11-13-27)21(29)20-8-5-14-31-20;/h4,6-7,16,20H,3,5,8-15H2,1-2H3,(H,23,24)(H,25,28);1H.
What are the key properties of N-[3-[2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]ethoxy]phenyl]acetamide;hydroiodide?
N-[3-[2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]ethoxy]phenyl]acetamide;hydroiodide has a molecular weight of 559.45 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]ethoxy]phenyl]acetamide;hydroiodide is sourced from PubChem (CID 111301724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).