N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline

C21H28N4O4 — CID 2889872

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline
SMILESCOc1ccc(CCNc2cc(N3CCN(C)CC3)ccc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C21H28N4O4/c1-23-10-12-24(13-11-23)17-5-6-19(25(26)27)18(15-17)22-9-8-16-4-7-20(28-2)21(14-16)29-3/h4-7,14-15,22H,8-13H2,1-3H3
InChIKeyBODYEEATMVHDSX-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.02
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline

N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline (PubChem CID 2889872) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline
PubChem CID2889872
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline
SMILESCOc1ccc(CCNc2cc(N3CCN(C)CC3)ccc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C21H28N4O4/c1-23-10-12-24(13-11-23)17-5-6-19(25(26)27)18(15-17)22-9-8-16-4-7-20(28-2)21(14-16)29-3/h4-7,14-15,22H,8-13H2,1-3H3
InChIKeyBODYEEATMVHDSX-UHFFFAOYSA-N
XLogP3.02
TPSA80.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
[4-[3-[2-(3,4-Dimethoxyphenyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 2889688
(4-{3-[2-(3,4-Dimethoxy-phenyl)-ethylamino]-4-nitro-phenyl}-piperazin-1-yl)-(4-methoxy-phenyl)-methanone
CID 3659619
N-(2-(4-tert-butylphenoxy)ethyl)-5-(4-methylpiperazin-1-yl)-2-nitrobenzenamine
CID 2854567
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
2-[4-[3-[2-(3,4-Dimethoxyphenyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]ethanol
CID 3140392
N-[2-(3-methylphenoxy)ethyl]-5-(4-morpholinyl)-2-nitroaniline
CID 2854661
2-{4-[4-Nitro-3-(2-m-tolyloxy-ethylamino)-phenyl]-piperazin-1-yl}-ethanol
CID 2866345
2-{4-[4-Nitro-3-(2-o-tolyloxy-ethylamino)-phenyl]-piperazin-1-yl}-ethanol
CID 3107077
5-(3,5-dimethylpiperazin-1-yl)-N-[2-(2-methylphenoxy)ethyl]-2-nitroaniline
CID 4270536

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline (CID 2889872) is N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline is COc1ccc(CCNc2cc(N3CCN(C)CC3)ccc2[N+](=O)[O-])cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline?
The InChIKey is BODYEEATMVHDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-23-10-12-24(13-11-23)17-5-6-19(25(26)27)18(15-17)22-9-8-16-4-7-20(28-2)21(14-16)29-3/h4-7,14-15,22H,8-13H2,1-3H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline?
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline has a molecular weight of 400.48 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline is sourced from PubChem (CID 2889872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).