N-[4-[[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide

C23H36IN5O3 — CID 111301702

IUPACN-[4-[[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(NC(=O)C(C)C)cc1)N1CCN(C(=O)C2CCCO2)CC1.I
InChIInChI=1S/C23H35N5O3.HI/c1-4-24-23(25-16-18-7-9-19(10-8-18)26-21(29)17(2)3)28-13-11-27(12-14-28)22(30)20-6-5-15-31-20;/h7-10,17,20H,4-6,11-16H2,1-3H3,(H,24,25)(H,26,29);1H
InChIKeyMBWPXIJCNREIPX-UHFFFAOYSA-N
MW557.48 g/mol
LogP2.69
Rot. Bonds6

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

N-[4-[[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide (PubChem CID 111301702) has the molecular formula C23H36IN5O3 and a molecular weight of 557.48 g/mol. Its IUPAC name is N-[4-[[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide.

Molecular Properties

Compound NameN-[4-[[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
PubChem CID111301702
Molecular FormulaC23H36IN5O3
Molecular Weight557.48 g/mol
Exact Mass557.19
IUPAC NameN-[4-[[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(NC(=O)C(C)C)cc1)N1CCN(C(=O)C2CCCO2)CC1.I
InChIInChI=1S/C23H35N5O3.HI/c1-4-24-23(25-16-18-7-9-19(10-8-18)26-21(29)17(2)3)28-13-11-27(12-14-28)22(30)20-6-5-15-31-20;/h7-10,17,20H,4-6,11-16H2,1-3H3,(H,24,25)(H,26,29);1H
InChIKeyMBWPXIJCNREIPX-UHFFFAOYSA-N
XLogP2.69
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.48
LogP ≤ 52.69
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'}

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Related Compounds

N-[3-[[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]-2-methylbutanamide
CID 111301417
N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301691
N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300705
N-ethyl-4-(oxolane-2-carbonyl)-N'-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111301120
N-ethyl-N'-(naphthalen-2-ylmethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300694
N-ethyl-4-(oxolane-2-carbonyl)-N'-(thiophen-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111300696
N'-[(3-chlorophenyl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300851
N-ethyl-N'-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301015
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300772
N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302064
N-ethyl-4-(oxolane-2-carbonyl)-N'-(thiophen-3-ylmethyl)piperazine-1-carboximidamide
CID 111300697
N-ethyl-N'-[(6-methoxy-3-pyridinyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301006

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide?
The IUPAC name of N-[4-[[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide (CID 111301702) is N-[4-[[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide.
What is the SMILES notation for N-[4-[[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide?
The canonical SMILES for N-[4-[[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide is CCN/C(=N\Cc1ccc(NC(=O)C(C)C)cc1)N1CCN(C(=O)C2CCCO2)CC1.I.
What is the InChIKey of N-[4-[[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide?
The InChIKey is MBWPXIJCNREIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O3.HI/c1-4-24-23(25-16-18-7-9-19(10-8-18)26-21(29)17(2)3)28-13-11-27(12-14-28)22(30)20-6-5-15-31-20;/h7-10,17,20H,4-6,11-16H2,1-3H3,(H,24,25)(H,26,29);1H.
What are the key properties of N-[4-[[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide?
N-[4-[[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide has a molecular weight of 557.48 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide is sourced from PubChem (CID 111301702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).