N-[2-(3-methylphenoxy)ethyl]-5-morpholin-4-yl-2-nitroaniline

C19H23N3O4 — CID 2854661

IUPACN-[2-(3-methylphenoxy)ethyl]-5-morpholin-4-yl-2-nitroaniline
SMILESCc1cccc(OCCNc2cc(N3CCOCC3)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C19H23N3O4/c1-15-3-2-4-17(13-15)26-10-7-20-18-14-16(5-6-19(18)22(23)24)21-8-11-25-12-9-21/h2-6,13-14,20H,7-12H2,1H3
InChIKeyZRDDDLMFVDMLDV-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.23
Rot. Bonds7

About N-[2-(3-methylphenoxy)ethyl]-5-morpholin-4-yl-2-nitroaniline

N-[2-(3-methylphenoxy)ethyl]-5-morpholin-4-yl-2-nitroaniline (PubChem CID 2854661) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is N-[2-(3-methylphenoxy)ethyl]-5-morpholin-4-yl-2-nitroaniline.

Molecular Properties

Compound NameN-[2-(3-methylphenoxy)ethyl]-5-morpholin-4-yl-2-nitroaniline
PubChem CID2854661
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC NameN-[2-(3-methylphenoxy)ethyl]-5-morpholin-4-yl-2-nitroaniline
SMILESCc1cccc(OCCNc2cc(N3CCOCC3)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C19H23N3O4/c1-15-3-2-4-17(13-15)26-10-7-20-18-14-16(5-6-19(18)22(23)24)21-8-11-25-12-9-21/h2-6,13-14,20H,7-12H2,1H3
InChIKeyZRDDDLMFVDMLDV-UHFFFAOYSA-N
XLogP3.23
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.23
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-(4-chlorophenoxy)ethyl]-2-nitro-5-piperazin-1-ylaniline
CID 2894562
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-tert-butylphenoxy)ethyl)-5-(4-methylpiperazin-1-yl)-2-nitrobenzenamine
CID 2854567
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-(3-nitrophenyl)-N'-[3-(3-piperidinomethylphenoxy)propyl]urea
CID 14514742
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

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylphenoxy)ethyl]-5-morpholin-4-yl-2-nitroaniline?
The IUPAC name of N-[2-(3-methylphenoxy)ethyl]-5-morpholin-4-yl-2-nitroaniline (CID 2854661) is N-[2-(3-methylphenoxy)ethyl]-5-morpholin-4-yl-2-nitroaniline.
What is the SMILES notation for N-[2-(3-methylphenoxy)ethyl]-5-morpholin-4-yl-2-nitroaniline?
The canonical SMILES for N-[2-(3-methylphenoxy)ethyl]-5-morpholin-4-yl-2-nitroaniline is Cc1cccc(OCCNc2cc(N3CCOCC3)ccc2[N+](=O)[O-])c1.
What is the InChIKey of N-[2-(3-methylphenoxy)ethyl]-5-morpholin-4-yl-2-nitroaniline?
The InChIKey is ZRDDDLMFVDMLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-15-3-2-4-17(13-15)26-10-7-20-18-14-16(5-6-19(18)22(23)24)21-8-11-25-12-9-21/h2-6,13-14,20H,7-12H2,1H3.
What are the key properties of N-[2-(3-methylphenoxy)ethyl]-5-morpholin-4-yl-2-nitroaniline?
N-[2-(3-methylphenoxy)ethyl]-5-morpholin-4-yl-2-nitroaniline has a molecular weight of 357.41 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylphenoxy)ethyl]-5-morpholin-4-yl-2-nitroaniline is sourced from PubChem (CID 2854661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).