N,N-dimethyl-2-[[N-[(4-nitrophenyl)methyl]-C-pyrrolidin-1-ylcarbonimidoyl]amino]acetamide

C16H23N5O3 — CID 111546449

IUPACN,N-dimethyl-2-[[N-[(4-nitrophenyl)methyl]-C-pyrrolidin-1-ylcarbonimidoyl]amino]acetamide
SMILESCN(C)C(=O)CN/C(=N\Cc1ccc([N+](=O)[O-])cc1)N1CCCC1
InChIInChI=1S/C16H23N5O3/c1-19(2)15(22)12-18-16(20-9-3-4-10-20)17-11-13-5-7-14(8-6-13)21(23)24/h5-8H,3-4,9-12H2,1-2H3,(H,17,18)
InChIKeyDBRZJYDTEOZFJT-UHFFFAOYSA-N
MW333.39 g/mol
LogP1.22
Rot. Bonds5

About N,N-dimethyl-2-[[N-[(4-nitrophenyl)methyl]-C-pyrrolidin-1-ylcarbonimidoyl]amino]acetamide

N,N-dimethyl-2-[[N-[(4-nitrophenyl)methyl]-C-pyrrolidin-1-ylcarbonimidoyl]amino]acetamide (PubChem CID 111546449) has the molecular formula C16H23N5O3 and a molecular weight of 333.39 g/mol. Its IUPAC name is N,N-dimethyl-2-[[N-[(4-nitrophenyl)methyl]-C-pyrrolidin-1-ylcarbonimidoyl]amino]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[N-[(4-nitrophenyl)methyl]-C-pyrrolidin-1-ylcarbonimidoyl]amino]acetamide
PubChem CID111546449
Molecular FormulaC16H23N5O3
Molecular Weight333.39 g/mol
Exact Mass333.18
IUPAC NameN,N-dimethyl-2-[[N-[(4-nitrophenyl)methyl]-C-pyrrolidin-1-ylcarbonimidoyl]amino]acetamide
SMILESCN(C)C(=O)CN/C(=N\Cc1ccc([N+](=O)[O-])cc1)N1CCCC1
InChIInChI=1S/C16H23N5O3/c1-19(2)15(22)12-18-16(20-9-3-4-10-20)17-11-13-5-7-14(8-6-13)21(23)24/h5-8H,3-4,9-12H2,1-2H3,(H,17,18)
InChIKeyDBRZJYDTEOZFJT-UHFFFAOYSA-N
XLogP1.22
TPSA91.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.22
H-Bond Donors ≤ 51
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': '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-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
CID 110020951
N,N-dimethyl-2-[[C-piperidin-1-yl-N-[(4-sulfamoylphenyl)methyl]carbonimidoyl]amino]acetamide;hydroiodide
CID 111421540
N-(3-ethoxypropyl)-N'-[(4-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956059
N,N-dimethyl-2-[[N'-[(4-nitrophenyl)methyl]-N-propylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111777806
methyl 1-[N-(2-methylprop-2-enyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254410
N,N-dimethyl-2-[[N-(2-methylpropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111777621
N,N-dimethyl-2-[[N'-[(4-methylphenyl)methyl]-N-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide
CID 136921301
4-acetyl-N'-[(4-methoxyphenyl)methyl]-N-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 111493582
N-[2-(dimethylamino)-2-oxoethyl]-2-(4-nitrophenyl)acetamide
CID 9480592
2-[[N-[(4-bromophenyl)methyl]-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111977358
N-(3-morpholin-4-ylpropyl)-N'-[(4-nitrophenyl)methyl]pyrrolidine-1-carboximidamide
CID 110956062
4-(2-hydroxyphenyl)-N-(2-methylprop-2-enyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 111186318

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[N-[(4-nitrophenyl)methyl]-C-pyrrolidin-1-ylcarbonimidoyl]amino]acetamide?
The IUPAC name of N,N-dimethyl-2-[[N-[(4-nitrophenyl)methyl]-C-pyrrolidin-1-ylcarbonimidoyl]amino]acetamide (CID 111546449) is N,N-dimethyl-2-[[N-[(4-nitrophenyl)methyl]-C-pyrrolidin-1-ylcarbonimidoyl]amino]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[N-[(4-nitrophenyl)methyl]-C-pyrrolidin-1-ylcarbonimidoyl]amino]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[N-[(4-nitrophenyl)methyl]-C-pyrrolidin-1-ylcarbonimidoyl]amino]acetamide is CN(C)C(=O)CN/C(=N\Cc1ccc([N+](=O)[O-])cc1)N1CCCC1.
What is the InChIKey of N,N-dimethyl-2-[[N-[(4-nitrophenyl)methyl]-C-pyrrolidin-1-ylcarbonimidoyl]amino]acetamide?
The InChIKey is DBRZJYDTEOZFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O3/c1-19(2)15(22)12-18-16(20-9-3-4-10-20)17-11-13-5-7-14(8-6-13)21(23)24/h5-8H,3-4,9-12H2,1-2H3,(H,17,18).
What are the key properties of N,N-dimethyl-2-[[N-[(4-nitrophenyl)methyl]-C-pyrrolidin-1-ylcarbonimidoyl]amino]acetamide?
N,N-dimethyl-2-[[N-[(4-nitrophenyl)methyl]-C-pyrrolidin-1-ylcarbonimidoyl]amino]acetamide has a molecular weight of 333.39 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[N-[(4-nitrophenyl)methyl]-C-pyrrolidin-1-ylcarbonimidoyl]amino]acetamide is sourced from PubChem (CID 111546449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).