1-(3-nitrophenyl)-2-[pyridin-2-yl-[(3,4,5-trimethoxyphenyl)methyl]amino]ethanone

C23H23N3O6 — CID 110830245

IUPAC1-(3-nitrophenyl)-2-[pyridin-2-yl-[(3,4,5-trimethoxyphenyl)methyl]amino]ethanone
SMILESCOc1cc(CN(CC(=O)c2cccc([N+](=O)[O-])c2)c2ccccn2)cc(OC)c1OC
InChIInChI=1S/C23H23N3O6/c1-30-20-11-16(12-21(31-2)23(20)32-3)14-25(22-9-4-5-10-24-22)15-19(27)17-7-6-8-18(13-17)26(28)29/h4-13H,14-15H2,1-3H3
InChIKeyVXRSIICGZDTSQE-UHFFFAOYSA-N
MW437.45 g/mol
LogP3.91
Rot. Bonds10

About 1-(3-nitrophenyl)-2-[pyridin-2-yl-[(3,4,5-trimethoxyphenyl)methyl]amino]ethanone

1-(3-nitrophenyl)-2-[pyridin-2-yl-[(3,4,5-trimethoxyphenyl)methyl]amino]ethanone (PubChem CID 110830245) has the molecular formula C23H23N3O6 and a molecular weight of 437.45 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-2-[pyridin-2-yl-[(3,4,5-trimethoxyphenyl)methyl]amino]ethanone.

Molecular Properties

Compound Name1-(3-nitrophenyl)-2-[pyridin-2-yl-[(3,4,5-trimethoxyphenyl)methyl]amino]ethanone
PubChem CID110830245
Molecular FormulaC23H23N3O6
Molecular Weight437.45 g/mol
Exact Mass437.16
IUPAC Name1-(3-nitrophenyl)-2-[pyridin-2-yl-[(3,4,5-trimethoxyphenyl)methyl]amino]ethanone
SMILESCOc1cc(CN(CC(=O)c2cccc([N+](=O)[O-])c2)c2ccccn2)cc(OC)c1OC
InChIInChI=1S/C23H23N3O6/c1-30-20-11-16(12-21(31-2)23(20)32-3)14-25(22-9-4-5-10-24-22)15-19(27)17-7-6-8-18(13-17)26(28)29/h4-13H,14-15H2,1-3H3
InChIKeyVXRSIICGZDTSQE-UHFFFAOYSA-N
XLogP3.91
TPSA104.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 53.91
H-Bond Donors ≤ 50
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

2-[(3-chlorophenyl)methyl-pyridin-2-ylamino]-1-(4-nitrophenyl)ethanone
CID 110830112
N-benzyl-3-nitro-N-pyridin-2-ylbenzamide
CID 799327
2-(dimethylamino)-1-(3-nitrophenyl)ethanone
CID 43219662
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-3-nitrobenzamide
CID 28546320
1-(3,4-dimethoxyphenyl)-3-(3-nitrophenyl)propan-1-one
CID 53415495
2-[[4-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
CID 4533858
(3-nitrophenyl)methyl 2-(3,4,5-trimethoxyphenyl)acetate
CID 5191268
2-[methyl-[2-(3-nitrophenyl)-2-oxoethyl]amino]acetamide
CID 62050793
3,5-dinitro-N-propan-2-yl-N-pyridin-2-ylbenzamide
CID 23849426
2-[3-(dimethylamino)propyl-methylamino]-1-(3-nitrophenyl)ethanone
CID 63699021
2-[methyl(2-methylbutan-2-yl)amino]-1-(3-nitrophenyl)ethanone
CID 63965089
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 30209119

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-2-[pyridin-2-yl-[(3,4,5-trimethoxyphenyl)methyl]amino]ethanone?
The IUPAC name of 1-(3-nitrophenyl)-2-[pyridin-2-yl-[(3,4,5-trimethoxyphenyl)methyl]amino]ethanone (CID 110830245) is 1-(3-nitrophenyl)-2-[pyridin-2-yl-[(3,4,5-trimethoxyphenyl)methyl]amino]ethanone.
What is the SMILES notation for 1-(3-nitrophenyl)-2-[pyridin-2-yl-[(3,4,5-trimethoxyphenyl)methyl]amino]ethanone?
The canonical SMILES for 1-(3-nitrophenyl)-2-[pyridin-2-yl-[(3,4,5-trimethoxyphenyl)methyl]amino]ethanone is COc1cc(CN(CC(=O)c2cccc([N+](=O)[O-])c2)c2ccccn2)cc(OC)c1OC.
What is the InChIKey of 1-(3-nitrophenyl)-2-[pyridin-2-yl-[(3,4,5-trimethoxyphenyl)methyl]amino]ethanone?
The InChIKey is VXRSIICGZDTSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O6/c1-30-20-11-16(12-21(31-2)23(20)32-3)14-25(22-9-4-5-10-24-22)15-19(27)17-7-6-8-18(13-17)26(28)29/h4-13H,14-15H2,1-3H3.
What are the key properties of 1-(3-nitrophenyl)-2-[pyridin-2-yl-[(3,4,5-trimethoxyphenyl)methyl]amino]ethanone?
1-(3-nitrophenyl)-2-[pyridin-2-yl-[(3,4,5-trimethoxyphenyl)methyl]amino]ethanone has a molecular weight of 437.45 g/mol, XLogP of 3.91, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-2-[pyridin-2-yl-[(3,4,5-trimethoxyphenyl)methyl]amino]ethanone is sourced from PubChem (CID 110830245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).