[4-[[3-(2-morpholin-4-ylethoxy)phenyl]methylamino]-3-nitrophenyl]-phenylmethanone

C26H27N3O5 — CID 52764738

IUPAC[4-[[3-(2-morpholin-4-ylethoxy)phenyl]methylamino]-3-nitrophenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(NCc2cccc(OCCN3CCOCC3)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C26H27N3O5/c30-26(21-6-2-1-3-7-21)22-9-10-24(25(18-22)29(31)32)27-19-20-5-4-8-23(17-20)34-16-13-28-11-14-33-15-12-28/h1-10,17-18,27H,11-16,19H2
InChIKeyFNIQDISYBUXPQA-UHFFFAOYSA-N
MW461.52 g/mol
LogP4.15
Rot. Bonds10

About [4-[[3-(2-morpholin-4-ylethoxy)phenyl]methylamino]-3-nitrophenyl]-phenylmethanone

[4-[[3-(2-morpholin-4-ylethoxy)phenyl]methylamino]-3-nitrophenyl]-phenylmethanone (PubChem CID 52764738) has the molecular formula C26H27N3O5 and a molecular weight of 461.52 g/mol. Its IUPAC name is [4-[[3-(2-morpholin-4-ylethoxy)phenyl]methylamino]-3-nitrophenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[[3-(2-morpholin-4-ylethoxy)phenyl]methylamino]-3-nitrophenyl]-phenylmethanone
PubChem CID52764738
Molecular FormulaC26H27N3O5
Molecular Weight461.52 g/mol
Exact Mass461.20
IUPAC Name[4-[[3-(2-morpholin-4-ylethoxy)phenyl]methylamino]-3-nitrophenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(NCc2cccc(OCCN3CCOCC3)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C26H27N3O5/c30-26(21-6-2-1-3-7-21)22-9-10-24(25(18-22)29(31)32)27-19-20-5-4-8-23(17-20)34-16-13-28-11-14-33-15-12-28/h1-10,17-18,27H,11-16,19H2
InChIKeyFNIQDISYBUXPQA-UHFFFAOYSA-N
XLogP4.15
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.15
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

2-fluoro-N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-nitroaniline
CID 48557266
1-benzyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]urea
CID 47079982
N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-nitro-1,3-benzothiazol-2-amine
CID 56574077
[4-(1,3-benzodioxol-5-ylmethylamino)-3-nitrophenyl]-phenylmethanone
CID 4780108
[4-[(4-hydroxyphenyl)methylamino]-3-nitrophenyl]-phenylmethanone
CID 47020734
4-[[3-(2-morpholin-4-ylethoxy)phenyl]methoxy]benzoic acid
CID 68727410
7-N-ethyl-4-N-[[3-(3-morpholin-4-ylpropoxy)phenyl]methyl]-6-nitroquinazoline-4,7-diamine
CID 21465428
6-N-[4-(2-morpholin-4-ylethoxy)-2-nitrophenyl]-2-N-phenylpyridine-2,6-diamine
CID 174054297
[4-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 47087227
[3-(2-morpholin-4-ylethoxy)phenyl]methanol
CID 7164622
4-[(3-methoxyphenyl)methylamino]-3-nitrobenzamide
CID 9111224
N-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-2-nitro-5-propylsulfanylaniline
CID 58289700

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(2-morpholin-4-ylethoxy)phenyl]methylamino]-3-nitrophenyl]-phenylmethanone?
The IUPAC name of [4-[[3-(2-morpholin-4-ylethoxy)phenyl]methylamino]-3-nitrophenyl]-phenylmethanone (CID 52764738) is [4-[[3-(2-morpholin-4-ylethoxy)phenyl]methylamino]-3-nitrophenyl]-phenylmethanone.
What is the SMILES notation for [4-[[3-(2-morpholin-4-ylethoxy)phenyl]methylamino]-3-nitrophenyl]-phenylmethanone?
The canonical SMILES for [4-[[3-(2-morpholin-4-ylethoxy)phenyl]methylamino]-3-nitrophenyl]-phenylmethanone is O=C(c1ccccc1)c1ccc(NCc2cccc(OCCN3CCOCC3)c2)c([N+](=O)[O-])c1.
What is the InChIKey of [4-[[3-(2-morpholin-4-ylethoxy)phenyl]methylamino]-3-nitrophenyl]-phenylmethanone?
The InChIKey is FNIQDISYBUXPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5/c30-26(21-6-2-1-3-7-21)22-9-10-24(25(18-22)29(31)32)27-19-20-5-4-8-23(17-20)34-16-13-28-11-14-33-15-12-28/h1-10,17-18,27H,11-16,19H2.
What are the key properties of [4-[[3-(2-morpholin-4-ylethoxy)phenyl]methylamino]-3-nitrophenyl]-phenylmethanone?
[4-[[3-(2-morpholin-4-ylethoxy)phenyl]methylamino]-3-nitrophenyl]-phenylmethanone has a molecular weight of 461.52 g/mol, XLogP of 4.15, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(2-morpholin-4-ylethoxy)phenyl]methylamino]-3-nitrophenyl]-phenylmethanone is sourced from PubChem (CID 52764738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).