N-[2-(3-methoxyphenoxy)ethyl]-2-nitro-5-piperidin-1-ylaniline

C20H25N3O4 — CID 2854974

IUPACN-[2-(3-methoxyphenoxy)ethyl]-2-nitro-5-piperidin-1-ylaniline
SMILESCOc1cccc(OCCNc2cc(N3CCCCC3)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C20H25N3O4/c1-26-17-6-5-7-18(15-17)27-13-10-21-19-14-16(8-9-20(19)23(24)25)22-11-3-2-4-12-22/h5-9,14-15,21H,2-4,10-13H2,1H3
InChIKeyLDEYTFPHRHGQRH-UHFFFAOYSA-N
MW371.44 g/mol
LogP4.08
Rot. Bonds8

About N-[2-(3-methoxyphenoxy)ethyl]-2-nitro-5-piperidin-1-ylaniline

N-[2-(3-methoxyphenoxy)ethyl]-2-nitro-5-piperidin-1-ylaniline (PubChem CID 2854974) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is N-[2-(3-methoxyphenoxy)ethyl]-2-nitro-5-piperidin-1-ylaniline.

Molecular Properties

Compound NameN-[2-(3-methoxyphenoxy)ethyl]-2-nitro-5-piperidin-1-ylaniline
PubChem CID2854974
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC NameN-[2-(3-methoxyphenoxy)ethyl]-2-nitro-5-piperidin-1-ylaniline
SMILESCOc1cccc(OCCNc2cc(N3CCCCC3)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C20H25N3O4/c1-26-17-6-5-7-18(15-17)27-13-10-21-19-14-16(8-9-20(19)23(24)25)22-11-3-2-4-12-22/h5-9,14-15,21H,2-4,10-13H2,1H3
InChIKeyLDEYTFPHRHGQRH-UHFFFAOYSA-N
XLogP4.08
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[2-(3-methoxyphenoxy)ethyl]-2-nitro-5-piperidin-1-ylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzenamine, 2-nitro-N-(2-phenoxyethyl)-5-(1-piperazinyl)-
CID 627240
N-[2-(4-chlorophenoxy)ethyl]-2-nitro-5-piperazin-1-ylaniline
CID 2894562
2-Nitro-N-(2-phenoxyethyl)benzenamine
CID 2920970
N-[2-(2-methylphenoxy)ethyl]-2-nitro-5-piperazin-1-ylaniline
CID 3142696
N-(2-(2-methoxyphenoxy)ethyl)-5-(4-methylpiperazin-1-yl)-2-nitrobenzenamine
CID 11632439
N-[2-(4-chlorophenoxy)ethyl]-5-(3,5-dimethylpiperazin-1-yl)-2-nitroaniline
CID 2848518
N-[2-(4-methoxyphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline
CID 2855326
N-[2-(3-methylphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline
CID 2855357
1-(4-Nitro-3-{[2-(2-methylphenoxy)ethyl]amino}phenyl)-4-methylpiperazine
CID 3643745
N-[2-(3-methylphenoxy)ethyl]-5-(4-morpholinyl)-2-nitroaniline
CID 2854661
N-[2-(4-methoxyphenoxy)ethyl]-2-nitro-5-piperidin-1-ylaniline
CID 2855175
2-{4-[4-Nitro-3-(2-m-tolyloxy-ethylamino)-phenyl]-piperazin-1-yl}-ethanol
CID 2866345

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methoxyphenoxy)ethyl]-2-nitro-5-piperidin-1-ylaniline?
The IUPAC name of N-[2-(3-methoxyphenoxy)ethyl]-2-nitro-5-piperidin-1-ylaniline (CID 2854974) is N-[2-(3-methoxyphenoxy)ethyl]-2-nitro-5-piperidin-1-ylaniline.
What is the SMILES notation for N-[2-(3-methoxyphenoxy)ethyl]-2-nitro-5-piperidin-1-ylaniline?
The canonical SMILES for N-[2-(3-methoxyphenoxy)ethyl]-2-nitro-5-piperidin-1-ylaniline is COc1cccc(OCCNc2cc(N3CCCCC3)ccc2[N+](=O)[O-])c1.
What is the InChIKey of N-[2-(3-methoxyphenoxy)ethyl]-2-nitro-5-piperidin-1-ylaniline?
The InChIKey is LDEYTFPHRHGQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-26-17-6-5-7-18(15-17)27-13-10-21-19-14-16(8-9-20(19)23(24)25)22-11-3-2-4-12-22/h5-9,14-15,21H,2-4,10-13H2,1H3.
What are the key properties of N-[2-(3-methoxyphenoxy)ethyl]-2-nitro-5-piperidin-1-ylaniline?
N-[2-(3-methoxyphenoxy)ethyl]-2-nitro-5-piperidin-1-ylaniline has a molecular weight of 371.44 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methoxyphenoxy)ethyl]-2-nitro-5-piperidin-1-ylaniline is sourced from PubChem (CID 2854974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).