N',4-dimethyl-N-[2-(4-nitroanilino)ethyl]piperidine-1-carboximidamide

C16H25N5O2 — CID 111212161

IUPACN',4-dimethyl-N-[2-(4-nitroanilino)ethyl]piperidine-1-carboximidamide
SMILESC/N=C(/NCCNc1ccc([N+](=O)[O-])cc1)N1CCC(C)CC1
InChIInChI=1S/C16H25N5O2/c1-13-7-11-20(12-8-13)16(17-2)19-10-9-18-14-3-5-15(6-4-14)21(22)23/h3-6,13,18H,7-12H2,1-2H3,(H,17,19)
InChIKeyKAKVIEWMVVCJLW-UHFFFAOYSA-N
MW319.41 g/mol
LogP2.31
Rot. Bonds5

About N',4-dimethyl-N-[2-(4-nitroanilino)ethyl]piperidine-1-carboximidamide

N',4-dimethyl-N-[2-(4-nitroanilino)ethyl]piperidine-1-carboximidamide (PubChem CID 111212161) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is N',4-dimethyl-N-[2-(4-nitroanilino)ethyl]piperidine-1-carboximidamide.

Molecular Properties

Compound NameN',4-dimethyl-N-[2-(4-nitroanilino)ethyl]piperidine-1-carboximidamide
PubChem CID111212161
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC NameN',4-dimethyl-N-[2-(4-nitroanilino)ethyl]piperidine-1-carboximidamide
SMILESC/N=C(/NCCNc1ccc([N+](=O)[O-])cc1)N1CCC(C)CC1
InChIInChI=1S/C16H25N5O2/c1-13-7-11-20(12-8-13)16(17-2)19-10-9-18-14-3-5-15(6-4-14)21(22)23/h3-6,13,18H,7-12H2,1-2H3,(H,17,19)
InChIKeyKAKVIEWMVVCJLW-UHFFFAOYSA-N
XLogP2.31
TPSA82.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'-methyl-N-[2-(4-nitroanilino)ethyl]-4-phenoxypiperidine-1-carboximidamide
CID 109427425
N'-methyl-N-[2-(4-nitroanilino)ethyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111722692
N-[2-(4-nitroanilino)ethyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 55713007
4-methyl-N-(4-nitrophenyl)piperidine-1-carbothioamide
CID 8614417
2-methyl-1-[2-(4-nitroanilino)ethyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111019259
4-ethoxy-N-ethyl-N'-[2-(4-nitroanilino)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111959032
N'-methyl-N-[4-(4-nitrophenyl)butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111444456
1-[2-(dimethylamino)ethyl]-3-[2-(4-nitroanilino)ethyl]thiourea
CID 8600444
2-methyl-1-[2-(4-nitroanilino)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474026
(4-methylpiperidin-1-yl)-(4-nitrophenyl)methanethione
CID 970437
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
CID 111141648

Frequently Asked Questions

What is the IUPAC name of N',4-dimethyl-N-[2-(4-nitroanilino)ethyl]piperidine-1-carboximidamide?
The IUPAC name of N',4-dimethyl-N-[2-(4-nitroanilino)ethyl]piperidine-1-carboximidamide (CID 111212161) is N',4-dimethyl-N-[2-(4-nitroanilino)ethyl]piperidine-1-carboximidamide.
What is the SMILES notation for N',4-dimethyl-N-[2-(4-nitroanilino)ethyl]piperidine-1-carboximidamide?
The canonical SMILES for N',4-dimethyl-N-[2-(4-nitroanilino)ethyl]piperidine-1-carboximidamide is C/N=C(/NCCNc1ccc([N+](=O)[O-])cc1)N1CCC(C)CC1.
What is the InChIKey of N',4-dimethyl-N-[2-(4-nitroanilino)ethyl]piperidine-1-carboximidamide?
The InChIKey is KAKVIEWMVVCJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2/c1-13-7-11-20(12-8-13)16(17-2)19-10-9-18-14-3-5-15(6-4-14)21(22)23/h3-6,13,18H,7-12H2,1-2H3,(H,17,19).
What are the key properties of N',4-dimethyl-N-[2-(4-nitroanilino)ethyl]piperidine-1-carboximidamide?
N',4-dimethyl-N-[2-(4-nitroanilino)ethyl]piperidine-1-carboximidamide has a molecular weight of 319.41 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',4-dimethyl-N-[2-(4-nitroanilino)ethyl]piperidine-1-carboximidamide is sourced from PubChem (CID 111212161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).