N-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide

C20H31IN6O4 — CID 111367718

IUPACN-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)N1CCN(CC(=O)N2CCOCC2)CC1.I
InChIInChI=1S/C20H30N6O4.HI/c1-2-21-20(22-15-17-3-5-18(6-4-17)26(28)29)25-9-7-23(8-10-25)16-19(27)24-11-13-30-14-12-24;/h3-6H,2,7-16H2,1H3,(H,21,22);1H
InChIKeyFVKOYTOIQWKXEK-UHFFFAOYSA-N
MW546.41 g/mol
LogP1.15
Rot. Bonds6

About N-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide

N-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111367718) has the molecular formula C20H31IN6O4 and a molecular weight of 546.41 g/mol. Its IUPAC name is N-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111367718
Molecular FormulaC20H31IN6O4
Molecular Weight546.41 g/mol
Exact Mass546.15
IUPAC NameN-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)N1CCN(CC(=O)N2CCOCC2)CC1.I
InChIInChI=1S/C20H30N6O4.HI/c1-2-21-20(22-15-17-3-5-18(6-4-17)26(28)29)25-9-7-23(8-10-25)16-19(27)24-11-13-30-14-12-24;/h3-6H,2,7-16H2,1H3,(H,21,22);1H
InChIKeyFVKOYTOIQWKXEK-UHFFFAOYSA-N
XLogP1.15
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.41
LogP ≤ 51.15
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'-[(4-cyanophenyl)methyl]-N-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboximidamide;hydroiodide
CID 111367716
N-cyclopropyl-2-[4-[N-ethyl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide
CID 111379019
N-butan-2-yl-N'-[(4-nitrophenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 110021163
N-ethyl-N'-[(4-hydroxyphenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111367068
N-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)-N'-(naphthalen-1-ylmethyl)piperazine-1-carboximidamide
CID 111367709
4-acetyl-N-(3-morpholin-4-ylpropyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 110963289
N-ethyl-4-(furan-2-carbonyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 111167037
N-ethyl-4-(morpholine-4-carbonyl)-N'-[(3-nitrophenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111346482
N-(3-morpholin-4-ylpropyl)-N'-[(4-nitrophenyl)methyl]pyrrolidine-1-carboximidamide
CID 110956062
2-[4-[N'-[(4-nitrophenyl)methyl]-N-prop-2-enylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide
CID 111366590
N'-benzyl-N-(4-nitrophenyl)morpholine-4-carboximidamide
CID 132838246
N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboximidamide
CID 111367697

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 111367718) is N-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)N1CCN(CC(=O)N2CCOCC2)CC1.I.
What is the InChIKey of N-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is FVKOYTOIQWKXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O4.HI/c1-2-21-20(22-15-17-3-5-18(6-4-17)26(28)29)25-9-7-23(8-10-25)16-19(27)24-11-13-30-14-12-24;/h3-6H,2,7-16H2,1H3,(H,21,22);1H.
What are the key properties of N-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
N-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 546.41 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111367718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).