1-(4-nitro-3-phenylmethoxyphenyl)-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethanol

C26H30N2O7 — CID 44523449

IUPAC1-(4-nitro-3-phenylmethoxyphenyl)-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethanol
SMILESCOc1cc(CCNCC(O)c2ccc([N+](=O)[O-])c(OCc3ccccc3)c2)cc(OC)c1OC
InChIInChI=1S/C26H30N2O7/c1-32-24-13-19(14-25(33-2)26(24)34-3)11-12-27-16-22(29)20-9-10-21(28(30)31)23(15-20)35-17-18-7-5-4-6-8-18/h4-10,13-15,22,27,29H,11-12,16-17H2,1-3H3
InChIKeyDJLQSABZBOCZTJ-UHFFFAOYSA-N
MW482.53 g/mol
LogP4.07
Rot. Bonds13

About 1-(4-nitro-3-phenylmethoxyphenyl)-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethanol

1-(4-nitro-3-phenylmethoxyphenyl)-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethanol (PubChem CID 44523449) has the molecular formula C26H30N2O7 and a molecular weight of 482.53 g/mol. Its IUPAC name is 1-(4-nitro-3-phenylmethoxyphenyl)-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethanol.

Molecular Properties

Compound Name1-(4-nitro-3-phenylmethoxyphenyl)-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethanol
PubChem CID44523449
Molecular FormulaC26H30N2O7
Molecular Weight482.53 g/mol
Exact Mass482.21
IUPAC Name1-(4-nitro-3-phenylmethoxyphenyl)-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethanol
SMILESCOc1cc(CCNCC(O)c2ccc([N+](=O)[O-])c(OCc3ccccc3)c2)cc(OC)c1OC
InChIInChI=1S/C26H30N2O7/c1-32-24-13-19(14-25(33-2)26(24)34-3)11-12-27-16-22(29)20-9-10-21(28(30)31)23(15-20)35-17-18-7-5-4-6-8-18/h4-10,13-15,22,27,29H,11-12,16-17H2,1-3H3
InChIKeyDJLQSABZBOCZTJ-UHFFFAOYSA-N
XLogP4.07
TPSA112.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

N-[2-(2,6-dimethoxyphenoxy)ethyl]-2-[2-[(4-nitrophenyl)methoxy]phenoxy]ethanamine
CID 11554541
N-[2-(2,6-dimethoxyphenoxy)ethyl]-2-[2-[(2-nitrophenyl)methoxy]phenoxy]ethanamine
CID 11619713
N-[2-(2,6-dimethoxyphenoxy)ethyl]-2-[2-[(3-nitrophenyl)methoxy]phenoxy]ethanamine
CID 11712470
1-(4-Nitro-3-phenylmethoxyphenyl)-2-(2-phenylethylamino)ethanol;hydrochloride
CID 44523446
1-(4-nitro-3-phenylmethoxyphenyl)-2-[[(2S)-1-phenoxypropan-2-yl]amino]ethanol
CID 44523467
1-(4-Nitro-3-phenylmethoxyphenyl)-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethanol;hydrochloride
CID 44523448
Benzenepropanol, alpha-(2,5-dimethoxy-3-nitro-6-(2-(1-piperidinyl)ethoxy)phenyl)-4-hydroxy-
CID 13337420
2-Methoxy-4-[5-(4-nitrophenyl)-1,3-oxazolidin-2-yl]phenol
CID 2849771
2-(4-nitrophenyl)-N-(2,3,4-trimethoxybenzyl)ethanamine
CID 2163020
1-(4-Nitro-3-phenylmethoxyphenyl)-2-(2-phenylethylamino)ethanol
CID 44523447
2-[[4-(4-Fluorophenoxy)-3-nitrophenyl]methylamino]-1-(4-methoxyphenyl)propan-1-ol
CID 75433621
(1R,2S)-2-[[4-(4-fluorophenoxy)-3-nitrophenyl]methylamino]-1-(4-methoxyphenyl)propan-1-ol
CID 97328053

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitro-3-phenylmethoxyphenyl)-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethanol?
The IUPAC name of 1-(4-nitro-3-phenylmethoxyphenyl)-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethanol (CID 44523449) is 1-(4-nitro-3-phenylmethoxyphenyl)-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethanol.
What is the SMILES notation for 1-(4-nitro-3-phenylmethoxyphenyl)-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethanol?
The canonical SMILES for 1-(4-nitro-3-phenylmethoxyphenyl)-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethanol is COc1cc(CCNCC(O)c2ccc([N+](=O)[O-])c(OCc3ccccc3)c2)cc(OC)c1OC.
What is the InChIKey of 1-(4-nitro-3-phenylmethoxyphenyl)-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethanol?
The InChIKey is DJLQSABZBOCZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O7/c1-32-24-13-19(14-25(33-2)26(24)34-3)11-12-27-16-22(29)20-9-10-21(28(30)31)23(15-20)35-17-18-7-5-4-6-8-18/h4-10,13-15,22,27,29H,11-12,16-17H2,1-3H3.
What are the key properties of 1-(4-nitro-3-phenylmethoxyphenyl)-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethanol?
1-(4-nitro-3-phenylmethoxyphenyl)-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethanol has a molecular weight of 482.53 g/mol, XLogP of 4.07, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitro-3-phenylmethoxyphenyl)-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethanol is sourced from PubChem (CID 44523449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).