N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide

C22H27N3O4 — CID 9263355

IUPACN-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
SMILESCOc1ccc(C)cc1[C@H](C)NC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H27N3O4/c1-15-8-9-21(29-3)18(14-15)16(2)23-22(26)17-10-12-24(13-11-17)19-6-4-5-7-20(19)25(27)28/h4-9,14,16-17H,10-13H2,1-3H3,(H,23,26)/t16-/m0/s1
InChIKeyPSOWJLUTIJZPEG-INIZCTEOSA-N
MW397.48 g/mol
LogP4.01
Rot. Bonds6

About N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide

N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide (PubChem CID 9263355) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
PubChem CID9263355
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC NameN-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
SMILESCOc1ccc(C)cc1[C@H](C)NC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H27N3O4/c1-15-8-9-21(29-3)18(14-15)16(2)23-22(26)17-10-12-24(13-11-17)19-6-4-5-7-20(19)25(27)28/h4-9,14,16-17H,10-13H2,1-3H3,(H,23,26)/t16-/m0/s1
InChIKeyPSOWJLUTIJZPEG-INIZCTEOSA-N
XLogP4.01
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.01
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

N-[(1R)-1-(2-chlorophenyl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 25359789
N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 55797624
N-[1-(2-methoxyphenyl)ethyl]-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 42904930
methyl (2S)-3-methyl-2-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]butanoate
CID 60618921
N-[(2R)-3-methylbutan-2-yl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 40809904
N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]cyclobutanecarboxamide
CID 9262346
N-[1-(2-methoxy-5-methylphenyl)ethyl]piperidine-4-carboxamide
CID 43703441
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 51323771
N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 55662691
1-(2-nitrophenyl)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide
CID 46600224
N'-(2,4-dimethylbenzoyl)-1-(2-nitrophenyl)piperidine-4-carbohydrazide
CID 9271540
N-(6-methylheptan-2-yl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 43000012

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide?
The IUPAC name of N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide (CID 9263355) is N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide?
The canonical SMILES for N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide is COc1ccc(C)cc1[C@H](C)NC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide?
The InChIKey is PSOWJLUTIJZPEG-INIZCTEOSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-15-8-9-21(29-3)18(14-15)16(2)23-22(26)17-10-12-24(13-11-17)19-6-4-5-7-20(19)25(27)28/h4-9,14,16-17H,10-13H2,1-3H3,(H,23,26)/t16-/m0/s1.
What are the key properties of N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide?
N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide has a molecular weight of 397.48 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide is sourced from PubChem (CID 9263355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).