1-[4-[[(1R)-1-(furan-2-yl)-3-methoxypropyl]amino]-3-nitrophenyl]ethanone

C16H18N2O5 — CID 97346178

IUPAC1-[4-[[(1R)-1-(furan-2-yl)-3-methoxypropyl]amino]-3-nitrophenyl]ethanone
SMILESCOCC[C@@H](Nc1ccc(C(C)=O)cc1[N+](=O)[O-])c1ccco1
InChIInChI=1S/C16H18N2O5/c1-11(19)12-5-6-13(15(10-12)18(20)21)17-14(7-9-22-2)16-4-3-8-23-16/h3-6,8,10,14,17H,7,9H2,1-2H3/t14-/m1/s1
InChIKeyXJRHNUYNNSKLLZ-CQSZACIVSA-N
MW318.33 g/mol
LogP3.58
Rot. Bonds8

About 1-[4-[[(1R)-1-(furan-2-yl)-3-methoxypropyl]amino]-3-nitrophenyl]ethanone

1-[4-[[(1R)-1-(furan-2-yl)-3-methoxypropyl]amino]-3-nitrophenyl]ethanone (PubChem CID 97346178) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is 1-[4-[[(1R)-1-(furan-2-yl)-3-methoxypropyl]amino]-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[(1R)-1-(furan-2-yl)-3-methoxypropyl]amino]-3-nitrophenyl]ethanone
PubChem CID97346178
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Name1-[4-[[(1R)-1-(furan-2-yl)-3-methoxypropyl]amino]-3-nitrophenyl]ethanone
SMILESCOCC[C@@H](Nc1ccc(C(C)=O)cc1[N+](=O)[O-])c1ccco1
InChIInChI=1S/C16H18N2O5/c1-11(19)12-5-6-13(15(10-12)18(20)21)17-14(7-9-22-2)16-4-3-8-23-16/h3-6,8,10,14,17H,7,9H2,1-2H3/t14-/m1/s1
InChIKeyXJRHNUYNNSKLLZ-CQSZACIVSA-N
XLogP3.58
TPSA94.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-fluoro-N-[1-(furan-2-yl)-2-methoxyethyl]-2-nitroaniline
CID 133336556
4-[1-(furan-2-yl)ethylamino]-N-methyl-3-nitrobenzamide
CID 78969781
3-(furan-2-yl)-3-(4-methylsulfonyl-2-nitroanilino)propan-1-ol
CID 133490789
[4-[[(1R)-1-(furan-2-yl)ethyl]amino]-3-nitrophenyl]-phenylmethanone
CID 9026379
1-[4-(1-hydroxybutan-2-ylamino)-3-nitrophenyl]ethanone
CID 47100912
1-[4-[2-(4-methoxyphenoxy)ethylamino]-3-nitrophenyl]ethanone
CID 26437143
4-(1-methoxypropan-2-ylamino)-N-methyl-3-nitrobenzamide
CID 78977308
1-[4-(2-hydroxyethylamino)-3-nitrophenyl]ethanone
CID 35749187
N-[1-(furan-2-yl)-2-methoxyethyl]-3-methyl-4-nitroaniline
CID 133429012
1-(4-hydrazinyl-3-nitrophenyl)ethanone
CID 54491853
4-(4-acetyl-2-nitroanilino)-5-phenylpentanoic acid
CID 122064278
1-(2,4-dimethyl-5-nitrophenyl)-3-[1-(furan-2-yl)-2-methoxyethyl]urea
CID 75508670

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(1R)-1-(furan-2-yl)-3-methoxypropyl]amino]-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[[(1R)-1-(furan-2-yl)-3-methoxypropyl]amino]-3-nitrophenyl]ethanone (CID 97346178) is 1-[4-[[(1R)-1-(furan-2-yl)-3-methoxypropyl]amino]-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[[(1R)-1-(furan-2-yl)-3-methoxypropyl]amino]-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[[(1R)-1-(furan-2-yl)-3-methoxypropyl]amino]-3-nitrophenyl]ethanone is COCC[C@@H](Nc1ccc(C(C)=O)cc1[N+](=O)[O-])c1ccco1.
What is the InChIKey of 1-[4-[[(1R)-1-(furan-2-yl)-3-methoxypropyl]amino]-3-nitrophenyl]ethanone?
The InChIKey is XJRHNUYNNSKLLZ-CQSZACIVSA-N. The full InChI is InChI=1S/C16H18N2O5/c1-11(19)12-5-6-13(15(10-12)18(20)21)17-14(7-9-22-2)16-4-3-8-23-16/h3-6,8,10,14,17H,7,9H2,1-2H3/t14-/m1/s1.
What are the key properties of 1-[4-[[(1R)-1-(furan-2-yl)-3-methoxypropyl]amino]-3-nitrophenyl]ethanone?
1-[4-[[(1R)-1-(furan-2-yl)-3-methoxypropyl]amino]-3-nitrophenyl]ethanone has a molecular weight of 318.33 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(1R)-1-(furan-2-yl)-3-methoxypropyl]amino]-3-nitrophenyl]ethanone is sourced from PubChem (CID 97346178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).