N-[3-(dimethylamino)phenyl]-2-nitro-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide

C22H32N6O4 — CID 91544563

IUPACN-[3-(dimethylamino)phenyl]-2-nitro-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide
SMILESCN(C)c1cccc(N/C(C[N+](=O)[O-])=N/C2CCCCN(CC(=O)N3CCCC3)C2=O)c1
InChIInChI=1S/C22H32N6O4/c1-25(2)18-9-7-8-17(14-18)23-20(15-28(31)32)24-19-10-3-4-13-27(22(19)30)16-21(29)26-11-5-6-12-26/h7-9,14,19H,3-6,10-13,15-16H2,1-2H3,(H,23,24)
InChIKeyRINWDOCSSXRJPR-UHFFFAOYSA-N
MW444.54 g/mol
LogP1.84
Rot. Bonds7

About N-[3-(dimethylamino)phenyl]-2-nitro-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide

N-[3-(dimethylamino)phenyl]-2-nitro-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide (PubChem CID 91544563) has the molecular formula C22H32N6O4 and a molecular weight of 444.54 g/mol. Its IUPAC name is N-[3-(dimethylamino)phenyl]-2-nitro-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)phenyl]-2-nitro-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide
PubChem CID91544563
Molecular FormulaC22H32N6O4
Molecular Weight444.54 g/mol
Exact Mass444.25
IUPAC NameN-[3-(dimethylamino)phenyl]-2-nitro-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide
SMILESCN(C)c1cccc(N/C(C[N+](=O)[O-])=N/C2CCCCN(CC(=O)N3CCCC3)C2=O)c1
InChIInChI=1S/C22H32N6O4/c1-25(2)18-9-7-8-17(14-18)23-20(15-28(31)32)24-19-10-3-4-13-27(22(19)30)16-21(29)26-11-5-6-12-26/h7-9,14,19H,3-6,10-13,15-16H2,1-2H3,(H,23,24)
InChIKeyRINWDOCSSXRJPR-UHFFFAOYSA-N
XLogP1.84
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 51.84
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-methylphenyl)-2-nitro-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide
CID 91936666
N-(4-methoxyphenyl)-2-nitro-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide
CID 90993230
N'-[(3S)-1-[2-(furan-3-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-N-(2-methyl-1-benzofuran-5-yl)-2-nitroethanimidamide
CID 91390411
4-fluoro-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide
CID 44577991
3,5-difluoro-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide
CID 44577993
1-[4-(dimethylamino)phenyl]-3-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]urea
CID 20690988
N-[N-(3-methylphenyl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]furan-2-carboxamide
CID 20691342
1-cyano-3-(3-methylphenyl)-2-[2-oxo-1-(2-oxo-2-thiomorpholin-4-ylethyl)azepan-3-yl]guanidine
CID 20690888
N-[3-(dimethylamino)phenyl]azetidine-1-carboxamide
CID 69092727
N-(2-methyl-1-benzofuran-5-yl)-3-oxo-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-pyridin-4-ylpropanimidamide
CID 91562121
2-[(3S)-1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-1-cyano-3-(3-methylphenyl)guanidine
CID 154428196
1-(8-aminonaphthalen-2-yl)-3-cyano-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
CID 20690560

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)phenyl]-2-nitro-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide?
The IUPAC name of N-[3-(dimethylamino)phenyl]-2-nitro-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide (CID 91544563) is N-[3-(dimethylamino)phenyl]-2-nitro-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide.
What is the SMILES notation for N-[3-(dimethylamino)phenyl]-2-nitro-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide?
The canonical SMILES for N-[3-(dimethylamino)phenyl]-2-nitro-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide is CN(C)c1cccc(N/C(C[N+](=O)[O-])=N/C2CCCCN(CC(=O)N3CCCC3)C2=O)c1.
What is the InChIKey of N-[3-(dimethylamino)phenyl]-2-nitro-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide?
The InChIKey is RINWDOCSSXRJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O4/c1-25(2)18-9-7-8-17(14-18)23-20(15-28(31)32)24-19-10-3-4-13-27(22(19)30)16-21(29)26-11-5-6-12-26/h7-9,14,19H,3-6,10-13,15-16H2,1-2H3,(H,23,24).
What are the key properties of N-[3-(dimethylamino)phenyl]-2-nitro-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide?
N-[3-(dimethylamino)phenyl]-2-nitro-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide has a molecular weight of 444.54 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)phenyl]-2-nitro-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide is sourced from PubChem (CID 91544563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).