N'-methyl-N-[2-(4-nitroanilino)ethyl]-4-phenoxypiperidine-1-carboximidamide

C21H27N5O3 — CID 109427425

IUPACN'-methyl-N-[2-(4-nitroanilino)ethyl]-4-phenoxypiperidine-1-carboximidamide
SMILESC/N=C(\NCCNc1ccc([N+](=O)[O-])cc1)N1CCC(Oc2ccccc2)CC1
InChIInChI=1S/C21H27N5O3/c1-22-21(24-14-13-23-17-7-9-18(10-8-17)26(27)28)25-15-11-20(12-16-25)29-19-5-3-2-4-6-19/h2-10,20,23H,11-16H2,1H3,(H,22,24)
InChIKeyUHPXUNUCTUNRNK-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.13
Rot. Bonds7

About N'-methyl-N-[2-(4-nitroanilino)ethyl]-4-phenoxypiperidine-1-carboximidamide

N'-methyl-N-[2-(4-nitroanilino)ethyl]-4-phenoxypiperidine-1-carboximidamide (PubChem CID 109427425) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is N'-methyl-N-[2-(4-nitroanilino)ethyl]-4-phenoxypiperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[2-(4-nitroanilino)ethyl]-4-phenoxypiperidine-1-carboximidamide
PubChem CID109427425
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC NameN'-methyl-N-[2-(4-nitroanilino)ethyl]-4-phenoxypiperidine-1-carboximidamide
SMILESC/N=C(\NCCNc1ccc([N+](=O)[O-])cc1)N1CCC(Oc2ccccc2)CC1
InChIInChI=1S/C21H27N5O3/c1-22-21(24-14-13-23-17-7-9-18(10-8-17)26(27)28)25-15-11-20(12-16-25)29-19-5-3-2-4-6-19/h2-10,20,23H,11-16H2,1H3,(H,22,24)
InChIKeyUHPXUNUCTUNRNK-UHFFFAOYSA-N
XLogP3.13
TPSA92.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

4-ethoxy-N'-methyl-N-[2-(4-nitroanilino)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111959186
N',4-dimethyl-N-[2-(4-nitroanilino)ethyl]piperidine-1-carboximidamide
CID 111212161
N'-methyl-N-[2-(4-nitroanilino)ethyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111722692
N-(3-fluoropropyl)-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425403
N'-methyl-N-(2-methylsulfonylethyl)-4-phenoxypiperidine-1-carboximidamide
CID 109425492
N-[3-(dimethylamino)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109427771
N'-methyl-N-(2-methylsulfonylethyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425491
N'-methyl-4-phenoxy-N-(3-phenylpropyl)piperidine-1-carboximidamide
CID 109427767
N'-methyl-N-(3-methylbutyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425993
N-(2,2-difluoroethyl)-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426691
N-[2-(2,6-difluorophenyl)ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109428101
N'-methyl-4-phenoxy-N-(2-phenylmethoxyethyl)piperidine-1-carboximidamide
CID 109427995

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[2-(4-nitroanilino)ethyl]-4-phenoxypiperidine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[2-(4-nitroanilino)ethyl]-4-phenoxypiperidine-1-carboximidamide (CID 109427425) is N'-methyl-N-[2-(4-nitroanilino)ethyl]-4-phenoxypiperidine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[2-(4-nitroanilino)ethyl]-4-phenoxypiperidine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[2-(4-nitroanilino)ethyl]-4-phenoxypiperidine-1-carboximidamide is C/N=C(\NCCNc1ccc([N+](=O)[O-])cc1)N1CCC(Oc2ccccc2)CC1.
What is the InChIKey of N'-methyl-N-[2-(4-nitroanilino)ethyl]-4-phenoxypiperidine-1-carboximidamide?
The InChIKey is UHPXUNUCTUNRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-22-21(24-14-13-23-17-7-9-18(10-8-17)26(27)28)25-15-11-20(12-16-25)29-19-5-3-2-4-6-19/h2-10,20,23H,11-16H2,1H3,(H,22,24).
What are the key properties of N'-methyl-N-[2-(4-nitroanilino)ethyl]-4-phenoxypiperidine-1-carboximidamide?
N'-methyl-N-[2-(4-nitroanilino)ethyl]-4-phenoxypiperidine-1-carboximidamide has a molecular weight of 397.48 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[2-(4-nitroanilino)ethyl]-4-phenoxypiperidine-1-carboximidamide is sourced from PubChem (CID 109427425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).