N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyacetamide

C28H35N5O4 — CID 58118427

IUPACN-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyacetamide
SMILES[C-]#[N+]c1ccc(N2CCC(NC(=O)COC3CCC(Nc4ccc([N+](=O)[O-])c(C)c4)CC3)CC2)cc1C
InChIInChI=1S/C28H35N5O4/c1-19-17-24(7-10-26(19)29-3)32-14-12-22(13-15-32)31-28(34)18-37-25-8-4-21(5-9-25)30-23-6-11-27(33(35)36)20(2)16-23/h6-7,10-11,16-17,21-22,25,30H,4-5,8-9,12-15,18H2,1-2H3,(H,31,34)
InChIKeyCXGPXUVAWHRTQA-UHFFFAOYSA-N
MW505.62 g/mol
LogP5.29
Rot. Bonds8

About N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyacetamide

N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyacetamide (PubChem CID 58118427) has the molecular formula C28H35N5O4 and a molecular weight of 505.62 g/mol. Its IUPAC name is N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyacetamide.

Molecular Properties

Compound NameN-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyacetamide
PubChem CID58118427
Molecular FormulaC28H35N5O4
Molecular Weight505.62 g/mol
Exact Mass505.27
IUPAC NameN-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyacetamide
SMILES[C-]#[N+]c1ccc(N2CCC(NC(=O)COC3CCC(Nc4ccc([N+](=O)[O-])c(C)c4)CC3)CC2)cc1C
InChIInChI=1S/C28H35N5O4/c1-19-17-24(7-10-26(19)29-3)32-14-12-22(13-15-32)31-28(34)18-37-25-8-4-21(5-9-25)30-23-6-11-27(33(35)36)20(2)16-23/h6-7,10-11,16-17,21-22,25,30H,4-5,8-9,12-15,18H2,1-2H3,(H,31,34)
InChIKeyCXGPXUVAWHRTQA-UHFFFAOYSA-N
XLogP5.29
TPSA101.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.62
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-4-[[4-[2-[4-(3-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile
CID 58118091
4-[[4-[2-[4-(4-isocyano-3-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile
CID 58118385
1-[4-(2-ethylphenyl)piperazin-1-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyethanone
CID 58118102
4-(3-methyl-4-nitroanilino)cyclohexan-1-ol
CID 43381665
2-[4-(3,4-dimethylanilino)cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone
CID 58118449
2-methyl-N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]benzamide
CID 47053984
2-fluoro-1-[4-(3-methyl-4-nitroanilino)cyclohexyl]-3-[1-(4-methylphenyl)piperidin-4-yl]propan-1-one
CID 130232064
3-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]oxypropan-1-amine
CID 79736549
1-[(3R)-3-(3-methyl-4-nitroanilino)pyrrolidin-1-yl]propan-1-one
CID 125131332
1-[(3S)-3-(3-methyl-4-nitroanilino)pyrrolidin-1-yl]propan-1-one
CID 125131333
ethyl 5-(4-acetamidopiperidin-1-yl)-2-nitrobenzoate
CID 133360562
1-(4-fluorophenyl)-4-methyl-N-[[4-(3-methyl-4-nitroanilino)cyclohexyl]methyl]piperidine-4-carboxamide
CID 130232424

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyacetamide?
The IUPAC name of N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyacetamide (CID 58118427) is N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyacetamide.
What is the SMILES notation for N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyacetamide?
The canonical SMILES for N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyacetamide is [C-]#[N+]c1ccc(N2CCC(NC(=O)COC3CCC(Nc4ccc([N+](=O)[O-])c(C)c4)CC3)CC2)cc1C.
What is the InChIKey of N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyacetamide?
The InChIKey is CXGPXUVAWHRTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O4/c1-19-17-24(7-10-26(19)29-3)32-14-12-22(13-15-32)31-28(34)18-37-25-8-4-21(5-9-25)30-23-6-11-27(33(35)36)20(2)16-23/h6-7,10-11,16-17,21-22,25,30H,4-5,8-9,12-15,18H2,1-2H3,(H,31,34).
What are the key properties of N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyacetamide?
N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyacetamide has a molecular weight of 505.62 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyacetamide is sourced from PubChem (CID 58118427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).