N-[[1-(dimethylamino)cyclohexyl]methyl]-4,5-dimethoxy-2-nitrobenzamide

C18H27N3O5 — CID 2552423

IUPACN-[[1-(dimethylamino)cyclohexyl]methyl]-4,5-dimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)NCC2(N(C)C)CCCCC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H27N3O5/c1-20(2)18(8-6-5-7-9-18)12-19-17(22)13-10-15(25-3)16(26-4)11-14(13)21(23)24/h10-11H,5-9,12H2,1-4H3,(H,19,22)
InChIKeySVNXLNGNKIPPAO-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.61
Rot. Bonds7

About N-[[1-(dimethylamino)cyclohexyl]methyl]-4,5-dimethoxy-2-nitrobenzamide

N-[[1-(dimethylamino)cyclohexyl]methyl]-4,5-dimethoxy-2-nitrobenzamide (PubChem CID 2552423) has the molecular formula C18H27N3O5 and a molecular weight of 365.43 g/mol. Its IUPAC name is N-[[1-(dimethylamino)cyclohexyl]methyl]-4,5-dimethoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-[[1-(dimethylamino)cyclohexyl]methyl]-4,5-dimethoxy-2-nitrobenzamide
PubChem CID2552423
Molecular FormulaC18H27N3O5
Molecular Weight365.43 g/mol
Exact Mass365.20
IUPAC NameN-[[1-(dimethylamino)cyclohexyl]methyl]-4,5-dimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)NCC2(N(C)C)CCCCC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H27N3O5/c1-20(2)18(8-6-5-7-9-18)12-19-17(22)13-10-15(25-3)16(26-4)11-14(13)21(23)24/h10-11H,5-9,12H2,1-4H3,(H,19,22)
InChIKeySVNXLNGNKIPPAO-UHFFFAOYSA-N
XLogP2.61
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-[[1-(dimethylamino)cyclohexyl]methyl]-4,5-dimethoxy-2-nitrobenzamide?
The IUPAC name of N-[[1-(dimethylamino)cyclohexyl]methyl]-4,5-dimethoxy-2-nitrobenzamide (CID 2552423) is N-[[1-(dimethylamino)cyclohexyl]methyl]-4,5-dimethoxy-2-nitrobenzamide.
What is the SMILES notation for N-[[1-(dimethylamino)cyclohexyl]methyl]-4,5-dimethoxy-2-nitrobenzamide?
The canonical SMILES for N-[[1-(dimethylamino)cyclohexyl]methyl]-4,5-dimethoxy-2-nitrobenzamide is COc1cc(C(=O)NCC2(N(C)C)CCCCC2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-[[1-(dimethylamino)cyclohexyl]methyl]-4,5-dimethoxy-2-nitrobenzamide?
The InChIKey is SVNXLNGNKIPPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5/c1-20(2)18(8-6-5-7-9-18)12-19-17(22)13-10-15(25-3)16(26-4)11-14(13)21(23)24/h10-11H,5-9,12H2,1-4H3,(H,19,22).
What are the key properties of N-[[1-(dimethylamino)cyclohexyl]methyl]-4,5-dimethoxy-2-nitrobenzamide?
N-[[1-(dimethylamino)cyclohexyl]methyl]-4,5-dimethoxy-2-nitrobenzamide has a molecular weight of 365.43 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(dimethylamino)cyclohexyl]methyl]-4,5-dimethoxy-2-nitrobenzamide is sourced from PubChem (CID 2552423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).