(5-ethoxy-4-methoxy-2-nitrophenyl)-(4-phenylpiperidin-1-yl)methanone

C21H24N2O5 — CID 24660158

IUPAC(5-ethoxy-4-methoxy-2-nitrophenyl)-(4-phenylpiperidin-1-yl)methanone
SMILESCCOc1cc(C(=O)N2CCC(c3ccccc3)CC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C21H24N2O5/c1-3-28-20-13-17(18(23(25)26)14-19(20)27-2)21(24)22-11-9-16(10-12-22)15-7-5-4-6-8-15/h4-8,13-14,16H,3,9-12H2,1-2H3
InChIKeyYFKSLMKIPHXFCV-UHFFFAOYSA-N
MW384.43 g/mol
LogP4.02
Rot. Bonds6

About (5-ethoxy-4-methoxy-2-nitrophenyl)-(4-phenylpiperidin-1-yl)methanone

(5-ethoxy-4-methoxy-2-nitrophenyl)-(4-phenylpiperidin-1-yl)methanone (PubChem CID 24660158) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is (5-ethoxy-4-methoxy-2-nitrophenyl)-(4-phenylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(5-ethoxy-4-methoxy-2-nitrophenyl)-(4-phenylpiperidin-1-yl)methanone
PubChem CID24660158
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name(5-ethoxy-4-methoxy-2-nitrophenyl)-(4-phenylpiperidin-1-yl)methanone
SMILESCCOc1cc(C(=O)N2CCC(c3ccccc3)CC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C21H24N2O5/c1-3-28-20-13-17(18(23(25)26)14-19(20)27-2)21(24)22-11-9-16(10-12-22)15-7-5-4-6-8-15/h4-8,13-14,16H,3,9-12H2,1-2H3
InChIKeyYFKSLMKIPHXFCV-UHFFFAOYSA-N
XLogP4.02
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 54.02
H-Bond Donors ≤ 50
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-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-4-carboxamide
CID 32978677
(4-ethoxy-5-methoxy-2-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119543922
[4-(cyclopropylmethylamino)piperidin-1-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone
CID 119622744
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone
CID 9489998
[4-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 39570910
(2,4-dimethoxyphenyl)-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]methanone
CID 55904696
(2,3-dichlorophenyl)-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]methanone
CID 55751741
(3S)-1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-3-carboxylic acid
CID 119113717
3-cyclohexyl-1-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]propan-1-one
CID 55915296
N-(5-chloro-2-pyridinyl)-1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-4-carboxamide
CID 55813064
[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 55746780
(4-ethoxy-5-methoxy-2-nitrophenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
CID 24541546

Frequently Asked Questions

What is the IUPAC name of (5-ethoxy-4-methoxy-2-nitrophenyl)-(4-phenylpiperidin-1-yl)methanone?
The IUPAC name of (5-ethoxy-4-methoxy-2-nitrophenyl)-(4-phenylpiperidin-1-yl)methanone (CID 24660158) is (5-ethoxy-4-methoxy-2-nitrophenyl)-(4-phenylpiperidin-1-yl)methanone.
What is the SMILES notation for (5-ethoxy-4-methoxy-2-nitrophenyl)-(4-phenylpiperidin-1-yl)methanone?
The canonical SMILES for (5-ethoxy-4-methoxy-2-nitrophenyl)-(4-phenylpiperidin-1-yl)methanone is CCOc1cc(C(=O)N2CCC(c3ccccc3)CC2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of (5-ethoxy-4-methoxy-2-nitrophenyl)-(4-phenylpiperidin-1-yl)methanone?
The InChIKey is YFKSLMKIPHXFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-3-28-20-13-17(18(23(25)26)14-19(20)27-2)21(24)22-11-9-16(10-12-22)15-7-5-4-6-8-15/h4-8,13-14,16H,3,9-12H2,1-2H3.
What are the key properties of (5-ethoxy-4-methoxy-2-nitrophenyl)-(4-phenylpiperidin-1-yl)methanone?
(5-ethoxy-4-methoxy-2-nitrophenyl)-(4-phenylpiperidin-1-yl)methanone has a molecular weight of 384.43 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethoxy-4-methoxy-2-nitrophenyl)-(4-phenylpiperidin-1-yl)methanone is sourced from PubChem (CID 24660158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).