N-[2-(4-tert-butylphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline

C23H32N4O3 — CID 2854567

IUPACN-[2-(4-tert-butylphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline
SMILESCN1CCN(c2ccc([N+](=O)[O-])c(NCCOc3ccc(C(C)(C)C)cc3)c2)CC1
InChIInChI=1S/C23H32N4O3/c1-23(2,3)18-5-8-20(9-6-18)30-16-11-24-21-17-19(7-10-22(21)27(28)29)26-14-12-25(4)13-15-26/h5-10,17,24H,11-16H2,1-4H3
InChIKeyTUMAHXIHYVMANX-UHFFFAOYSA-N
MW412.53 g/mol
LogP4.14
Rot. Bonds7

About N-[2-(4-tert-butylphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline

N-[2-(4-tert-butylphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline (PubChem CID 2854567) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is N-[2-(4-tert-butylphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline.

Molecular Properties

Compound NameN-[2-(4-tert-butylphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline
PubChem CID2854567
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC NameN-[2-(4-tert-butylphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline
SMILESCN1CCN(c2ccc([N+](=O)[O-])c(NCCOc3ccc(C(C)(C)C)cc3)c2)CC1
InChIInChI=1S/C23H32N4O3/c1-23(2,3)18-5-8-20(9-6-18)30-16-11-24-21-17-19(7-10-22(21)27(28)29)26-14-12-25(4)13-15-26/h5-10,17,24H,11-16H2,1-4H3
InChIKeyTUMAHXIHYVMANX-UHFFFAOYSA-N
XLogP4.14
TPSA70.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.14
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'}

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Related Compounds

Benzenamine, 2-nitro-N-(2-phenoxyethyl)-5-(1-piperazinyl)-
CID 627240
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-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-(3,4-dimethoxyphenyl)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline
CID 2889872
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
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
2-(4-Methylphenoxy)-1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]ethanone
CID 2976358

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butylphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline?
The IUPAC name of N-[2-(4-tert-butylphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline (CID 2854567) is N-[2-(4-tert-butylphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline.
What is the SMILES notation for N-[2-(4-tert-butylphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline?
The canonical SMILES for N-[2-(4-tert-butylphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline is CN1CCN(c2ccc([N+](=O)[O-])c(NCCOc3ccc(C(C)(C)C)cc3)c2)CC1.
What is the InChIKey of N-[2-(4-tert-butylphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline?
The InChIKey is TUMAHXIHYVMANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-23(2,3)18-5-8-20(9-6-18)30-16-11-24-21-17-19(7-10-22(21)27(28)29)26-14-12-25(4)13-15-26/h5-10,17,24H,11-16H2,1-4H3.
What are the key properties of N-[2-(4-tert-butylphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline?
N-[2-(4-tert-butylphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline has a molecular weight of 412.53 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-tert-butylphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline is sourced from PubChem (CID 2854567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).