N-butan-2-yl-N'-[(4-nitrophenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide

C22H35IN6O3 — CID 110021163

IUPACN-butan-2-yl-N'-[(4-nitrophenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCC(C)N/C(=N\Cc1ccc([N+](=O)[O-])cc1)N1CCN(CC(=O)N2CCCC2)CC1.I
InChIInChI=1S/C22H34N6O3.HI/c1-3-18(2)24-22(23-16-19-6-8-20(9-7-19)28(30)31)27-14-12-25(13-15-27)17-21(29)26-10-4-5-11-26;/h6-9,18H,3-5,10-17H2,1-2H3,(H,23,24);1H
InChIKeyOTQSRLQRTRKURM-UHFFFAOYSA-N
MW558.47 g/mol
LogP2.70
Rot. Bonds7

About N-butan-2-yl-N'-[(4-nitrophenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide

N-butan-2-yl-N'-[(4-nitrophenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 110021163) has the molecular formula C22H35IN6O3 and a molecular weight of 558.47 g/mol. Its IUPAC name is N-butan-2-yl-N'-[(4-nitrophenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-butan-2-yl-N'-[(4-nitrophenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID110021163
Molecular FormulaC22H35IN6O3
Molecular Weight558.47 g/mol
Exact Mass558.18
IUPAC NameN-butan-2-yl-N'-[(4-nitrophenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCC(C)N/C(=N\Cc1ccc([N+](=O)[O-])cc1)N1CCN(CC(=O)N2CCCC2)CC1.I
InChIInChI=1S/C22H34N6O3.HI/c1-3-18(2)24-22(23-16-19-6-8-20(9-7-19)28(30)31)27-14-12-25(13-15-27)17-21(29)26-10-4-5-11-26;/h6-9,18H,3-5,10-17H2,1-2H3,(H,23,24);1H
InChIKeyOTQSRLQRTRKURM-UHFFFAOYSA-N
XLogP2.70
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.47
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[4-[N-butan-2-yl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 110021145
2-[4-[N-butan-2-yl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide
CID 110021303
N-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111367718
N-butan-2-yl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110021264
2-[4-[N'-[(4-nitrophenyl)methyl]-N-prop-2-enylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide
CID 111366590
N-ethyl-N'-[(4-hydroxyphenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111367068
N-cyclopropyl-2-[4-[N-ethyl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide
CID 111379019
N,N-dimethyl-2-[[N-[(4-nitrophenyl)methyl]-C-pyrrolidin-1-ylcarbonimidoyl]amino]acetamide
CID 111546449
2-[4-(4-nitrobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 26999273
N-(3-ethoxypropyl)-N'-[(4-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956059
N'-methyl-N-[(3-nitrophenyl)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111419834
4-[2-(azepan-1-yl)-2-oxoethyl]-N'-methyl-N-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111419624

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N'-[(4-nitrophenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-butan-2-yl-N'-[(4-nitrophenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide (CID 110021163) is N-butan-2-yl-N'-[(4-nitrophenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-butan-2-yl-N'-[(4-nitrophenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-butan-2-yl-N'-[(4-nitrophenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide is CCC(C)N/C(=N\Cc1ccc([N+](=O)[O-])cc1)N1CCN(CC(=O)N2CCCC2)CC1.I.
What is the InChIKey of N-butan-2-yl-N'-[(4-nitrophenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is OTQSRLQRTRKURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O3.HI/c1-3-18(2)24-22(23-16-19-6-8-20(9-7-19)28(30)31)27-14-12-25(13-15-27)17-21(29)26-10-4-5-11-26;/h6-9,18H,3-5,10-17H2,1-2H3,(H,23,24);1H.
What are the key properties of N-butan-2-yl-N'-[(4-nitrophenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide?
N-butan-2-yl-N'-[(4-nitrophenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 558.47 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N'-[(4-nitrophenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110021163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).