3-(azepan-1-yl)-2-hydroxy-3-(3-nitrophenyl)-1-phenylpropan-1-one

C21H24N2O4 — CID 171979648

IUPAC3-(azepan-1-yl)-2-hydroxy-3-(3-nitrophenyl)-1-phenylpropan-1-one
SMILESO=C(c1ccccc1)C(O)C(c1cccc([N+](=O)[O-])c1)N1CCCCCC1
InChIInChI=1S/C21H24N2O4/c24-20(16-9-4-3-5-10-16)21(25)19(22-13-6-1-2-7-14-22)17-11-8-12-18(15-17)23(26)27/h3-5,8-12,15,19,21,25H,1-2,6-7,13-14H2
InChIKeyVLPSMEVEHSQKRN-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.76
Rot. Bonds6

About 3-(azepan-1-yl)-2-hydroxy-3-(3-nitrophenyl)-1-phenylpropan-1-one

3-(azepan-1-yl)-2-hydroxy-3-(3-nitrophenyl)-1-phenylpropan-1-one (PubChem CID 171979648) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 3-(azepan-1-yl)-2-hydroxy-3-(3-nitrophenyl)-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-(azepan-1-yl)-2-hydroxy-3-(3-nitrophenyl)-1-phenylpropan-1-one
PubChem CID171979648
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name3-(azepan-1-yl)-2-hydroxy-3-(3-nitrophenyl)-1-phenylpropan-1-one
SMILESO=C(c1ccccc1)C(O)C(c1cccc([N+](=O)[O-])c1)N1CCCCCC1
InChIInChI=1S/C21H24N2O4/c24-20(16-9-4-3-5-10-16)21(25)19(22-13-6-1-2-7-14-22)17-11-8-12-18(15-17)23(26)27/h3-5,8-12,15,19,21,25H,1-2,6-7,13-14H2
InChIKeyVLPSMEVEHSQKRN-UHFFFAOYSA-N
XLogP3.76
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.76
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

2-(3-nitrophenyl)-2-piperidin-1-ylacetic acid
CID 84747846
1-[1-(3-nitrophenyl)ethyl]azocane
CID 55409923
N-benzhydryl-2-(3-nitrophenyl)-2-pyrrolidin-1-ylacetamide
CID 45146535
2-(3-nitrophenyl)-2-piperidin-1-ylethanethioamide
CID 84749908
(2S,3S)-2-hydroxy-3-morpholin-4-yl-1,3-diphenylpropan-1-one
CID 1481632
2-(azepan-1-yl)-2-(3-nitrophenyl)acetonitrile
CID 84756567
2-(3-nitrophenyl)-2-piperidin-1-ylacetonitrile
CID 84757733
(S)-(3-nitrophenyl)-phenylmethanol
CID 15984760
1-[(2R)-2-nitro-1-phenylpropyl]piperidine
CID 134884394
3-(3-nitrophenyl)-3-oxo-2-phenylpropanenitrile
CID 43156671
(2R)-N-(2,6-dimethylphenyl)-2-(3-nitrophenyl)-2-piperidin-1-ylacetamide
CID 1230131
(2R,3S)-2-methyl-1,3-diphenyl-3-pyrrolidin-1-ylpropan-1-one
CID 10637492

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-2-hydroxy-3-(3-nitrophenyl)-1-phenylpropan-1-one?
The IUPAC name of 3-(azepan-1-yl)-2-hydroxy-3-(3-nitrophenyl)-1-phenylpropan-1-one (CID 171979648) is 3-(azepan-1-yl)-2-hydroxy-3-(3-nitrophenyl)-1-phenylpropan-1-one.
What is the SMILES notation for 3-(azepan-1-yl)-2-hydroxy-3-(3-nitrophenyl)-1-phenylpropan-1-one?
The canonical SMILES for 3-(azepan-1-yl)-2-hydroxy-3-(3-nitrophenyl)-1-phenylpropan-1-one is O=C(c1ccccc1)C(O)C(c1cccc([N+](=O)[O-])c1)N1CCCCCC1.
What is the InChIKey of 3-(azepan-1-yl)-2-hydroxy-3-(3-nitrophenyl)-1-phenylpropan-1-one?
The InChIKey is VLPSMEVEHSQKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c24-20(16-9-4-3-5-10-16)21(25)19(22-13-6-1-2-7-14-22)17-11-8-12-18(15-17)23(26)27/h3-5,8-12,15,19,21,25H,1-2,6-7,13-14H2.
What are the key properties of 3-(azepan-1-yl)-2-hydroxy-3-(3-nitrophenyl)-1-phenylpropan-1-one?
3-(azepan-1-yl)-2-hydroxy-3-(3-nitrophenyl)-1-phenylpropan-1-one has a molecular weight of 368.43 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-2-hydroxy-3-(3-nitrophenyl)-1-phenylpropan-1-one is sourced from PubChem (CID 171979648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).