N,N-dimethyl-2-[[N-[(4-nitrophenyl)methyl]-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide

C21H31IN6O5 — CID 110020951

IUPACN,N-dimethyl-2-[[N-[(4-nitrophenyl)methyl]-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
SMILESCN(C)C(=O)CN/C(=N\Cc1ccc([N+](=O)[O-])cc1)N1CCN(C(=O)C2CCCO2)CC1.I
InChIInChI=1S/C21H30N6O5.HI/c1-24(2)19(28)15-23-21(22-14-16-5-7-17(8-6-16)27(30)31)26-11-9-25(10-12-26)20(29)18-4-3-13-32-18;/h5-8,18H,3-4,9-15H2,1-2H3,(H,22,23);1H
InChIKeyRYBPOMWRIMXLFB-UHFFFAOYSA-N
MW574.42 g/mol
LogP1.07
Rot. Bonds6

About N,N-dimethyl-2-[[N-[(4-nitrophenyl)methyl]-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[N-[(4-nitrophenyl)methyl]-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide (PubChem CID 110020951) has the molecular formula C21H31IN6O5 and a molecular weight of 574.42 g/mol. Its IUPAC name is N,N-dimethyl-2-[[N-[(4-nitrophenyl)methyl]-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[N-[(4-nitrophenyl)methyl]-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
PubChem CID110020951
Molecular FormulaC21H31IN6O5
Molecular Weight574.42 g/mol
Exact Mass574.14
IUPAC NameN,N-dimethyl-2-[[N-[(4-nitrophenyl)methyl]-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
SMILESCN(C)C(=O)CN/C(=N\Cc1ccc([N+](=O)[O-])cc1)N1CCN(C(=O)C2CCCO2)CC1.I
InChIInChI=1S/C21H30N6O5.HI/c1-24(2)19(28)15-23-21(22-14-16-5-7-17(8-6-16)27(30)31)26-11-9-25(10-12-26)20(29)18-4-3-13-32-18;/h5-8,18H,3-4,9-15H2,1-2H3,(H,22,23);1H
InChIKeyRYBPOMWRIMXLFB-UHFFFAOYSA-N
XLogP1.07
TPSA120.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.42
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-2-[[N-[(4-nitrophenyl)methyl]-C-pyrrolidin-1-ylcarbonimidoyl]amino]acetamide
CID 111546449
N-(furan-2-ylmethyl)-N'-[(4-nitrophenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111542008
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'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300772
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,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]acetamide
CID 111301675
N,N-dimethyl-2-[[[4-(oxolane-2-carbonyl)piperazin-1-yl]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 111302268
N-[4-[[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111301702
N'-[[6-(diethylamino)-3-pyridinyl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302650
ethyl 1-[N'-[(4-nitrophenyl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate
CID 111538873

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[N-[(4-nitrophenyl)methyl]-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[N-[(4-nitrophenyl)methyl]-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide (CID 110020951) is N,N-dimethyl-2-[[N-[(4-nitrophenyl)methyl]-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[N-[(4-nitrophenyl)methyl]-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[N-[(4-nitrophenyl)methyl]-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide is CN(C)C(=O)CN/C(=N\Cc1ccc([N+](=O)[O-])cc1)N1CCN(C(=O)C2CCCO2)CC1.I.
What is the InChIKey of N,N-dimethyl-2-[[N-[(4-nitrophenyl)methyl]-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide?
The InChIKey is RYBPOMWRIMXLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O5.HI/c1-24(2)19(28)15-23-21(22-14-16-5-7-17(8-6-16)27(30)31)26-11-9-25(10-12-26)20(29)18-4-3-13-32-18;/h5-8,18H,3-4,9-15H2,1-2H3,(H,22,23);1H.
What are the key properties of N,N-dimethyl-2-[[N-[(4-nitrophenyl)methyl]-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[N-[(4-nitrophenyl)methyl]-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide has a molecular weight of 574.42 g/mol, XLogP of 1.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[N-[(4-nitrophenyl)methyl]-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 110020951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).