2-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]ethanol

C22H30N4O5 — CID 3140392

IUPAC2-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]ethanol
SMILESCOc1ccc(CCNc2cc(N3CCN(CCO)CC3)ccc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C22H30N4O5/c1-30-21-6-3-17(15-22(21)31-2)7-8-23-19-16-18(4-5-20(19)26(28)29)25-11-9-24(10-12-25)13-14-27/h3-6,15-16,23,27H,7-14H2,1-2H3
InChIKeyHGDQBXKJUSCCNW-UHFFFAOYSA-N
MW430.51 g/mol
LogP2.38
Rot. Bonds10

About 2-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]ethanol

2-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]ethanol (PubChem CID 3140392) has the molecular formula C22H30N4O5 and a molecular weight of 430.51 g/mol. Its IUPAC name is 2-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]ethanol
PubChem CID3140392
Molecular FormulaC22H30N4O5
Molecular Weight430.51 g/mol
Exact Mass430.22
IUPAC Name2-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]ethanol
SMILESCOc1ccc(CCNc2cc(N3CCN(CCO)CC3)ccc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C22H30N4O5/c1-30-21-6-3-17(15-22(21)31-2)7-8-23-19-16-18(4-5-20(19)26(28)29)25-11-9-24(10-12-25)13-14-27/h3-6,15-16,23,27H,7-14H2,1-2H3
InChIKeyHGDQBXKJUSCCNW-UHFFFAOYSA-N
XLogP2.38
TPSA100.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-yl)aniline
CID 3142696
N-(2-(2-methoxyphenoxy)ethyl)-5-(4-methylpiperazin-1-yl)-2-nitrobenzenamine
CID 11632439
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
N-[2-(2-methylphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline
CID 3643745
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline
CID 2889872
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
(E)-3-[2-[(E)-3-[4-[2-(2,4-dinitroanilino)ethoxy]-3-methoxyphenyl]prop-1-enyl]phenyl]prop-2-enoic acid
CID 71458756
N-[2-(2-methoxyphenoxy)ethyl]-5-(morpholin-4-yl)-2-nitroaniline
CID 2854677

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]ethanol (CID 3140392) is 2-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]ethanol is COc1ccc(CCNc2cc(N3CCN(CCO)CC3)ccc2[N+](=O)[O-])cc1OC.
What is the InChIKey of 2-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]ethanol?
The InChIKey is HGDQBXKJUSCCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O5/c1-30-21-6-3-17(15-22(21)31-2)7-8-23-19-16-18(4-5-20(19)26(28)29)25-11-9-24(10-12-25)13-14-27/h3-6,15-16,23,27H,7-14H2,1-2H3.
What are the key properties of 2-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]ethanol?
2-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]ethanol has a molecular weight of 430.51 g/mol, XLogP of 2.38, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 3140392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).