1-[4-[cyclobutyl(3-hydroxypropyl)amino]-3-nitrophenyl]ethanone

C15H20N2O4 — CID 102846752

IUPAC1-[4-[cyclobutyl(3-hydroxypropyl)amino]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(N(CCCO)C2CCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H20N2O4/c1-11(19)12-6-7-14(15(10-12)17(20)21)16(8-3-9-18)13-4-2-5-13/h6-7,10,13,18H,2-5,8-9H2,1H3
InChIKeyZQCUHQVOVINXJQ-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.54
Rot. Bonds7

About 1-[4-[cyclobutyl(3-hydroxypropyl)amino]-3-nitrophenyl]ethanone

1-[4-[cyclobutyl(3-hydroxypropyl)amino]-3-nitrophenyl]ethanone (PubChem CID 102846752) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is 1-[4-[cyclobutyl(3-hydroxypropyl)amino]-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[cyclobutyl(3-hydroxypropyl)amino]-3-nitrophenyl]ethanone
PubChem CID102846752
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name1-[4-[cyclobutyl(3-hydroxypropyl)amino]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(N(CCCO)C2CCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H20N2O4/c1-11(19)12-6-7-14(15(10-12)17(20)21)16(8-3-9-18)13-4-2-5-13/h6-7,10,13,18H,2-5,8-9H2,1H3
InChIKeyZQCUHQVOVINXJQ-UHFFFAOYSA-N
XLogP2.54
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-[4-[cyclopentyl(ethyl)amino]-3-nitrophenyl]ethanone
CID 43541256
3-(N-cyclobutyl-2-nitroanilino)propan-1-ol
CID 102846754
1-[4-[cycloheptyl(methyl)amino]-3-nitrophenyl]ethanone
CID 43614140
2-(4-bromo-N-cyclobutyl-2-nitroanilino)ethanol
CID 102675210
2-(N-cyclobutyl-4-methylsulfonyl-2-nitroanilino)ethanol
CID 102675195
1-[4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-nitrophenyl]ethanone
CID 55393971
(1R)-1-[4-[cyclopentyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanol
CID 63372699
3-(N-cyclobutyl-5-fluoro-4-iodo-2-nitroanilino)propan-1-ol
CID 102868477
1-[4-[butyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanone
CID 61446424
3-(N-cyclobutyl-2-fluoro-4-nitroanilino)propan-1-ol
CID 102846778
2-(N-cyclohexyl-4-iodo-2-nitroanilino)ethanol
CID 66080534
4-[butyl(cyclopropyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 76934936

Frequently Asked Questions

What is the IUPAC name of 1-[4-[cyclobutyl(3-hydroxypropyl)amino]-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[cyclobutyl(3-hydroxypropyl)amino]-3-nitrophenyl]ethanone (CID 102846752) is 1-[4-[cyclobutyl(3-hydroxypropyl)amino]-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[cyclobutyl(3-hydroxypropyl)amino]-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[cyclobutyl(3-hydroxypropyl)amino]-3-nitrophenyl]ethanone is CC(=O)c1ccc(N(CCCO)C2CCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-[cyclobutyl(3-hydroxypropyl)amino]-3-nitrophenyl]ethanone?
The InChIKey is ZQCUHQVOVINXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-11(19)12-6-7-14(15(10-12)17(20)21)16(8-3-9-18)13-4-2-5-13/h6-7,10,13,18H,2-5,8-9H2,1H3.
What are the key properties of 1-[4-[cyclobutyl(3-hydroxypropyl)amino]-3-nitrophenyl]ethanone?
1-[4-[cyclobutyl(3-hydroxypropyl)amino]-3-nitrophenyl]ethanone has a molecular weight of 292.34 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[cyclobutyl(3-hydroxypropyl)amino]-3-nitrophenyl]ethanone is sourced from PubChem (CID 102846752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).