N-cyclohexyl-2-(N-ethyl-3-methylanilino)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide

C24H29N3O5 — CID 4644709

IUPACN-cyclohexyl-2-(N-ethyl-3-methylanilino)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide
SMILESCCN(c1cccc(C)c1)C(C(=O)NC1CCCCC1)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C24H29N3O5/c1-3-26(18-11-7-8-16(2)12-18)23(24(28)25-17-9-5-4-6-10-17)19-13-21-22(32-15-31-21)14-20(19)27(29)30/h7-8,11-14,17,23H,3-6,9-10,15H2,1-2H3,(H,25,28)
InChIKeyPXQMRTAHVVGGOA-UHFFFAOYSA-N
MW439.51 g/mol
LogP4.65
Rot. Bonds7

About N-cyclohexyl-2-(N-ethyl-3-methylanilino)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide

N-cyclohexyl-2-(N-ethyl-3-methylanilino)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide (PubChem CID 4644709) has the molecular formula C24H29N3O5 and a molecular weight of 439.51 g/mol. Its IUPAC name is N-cyclohexyl-2-(N-ethyl-3-methylanilino)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-(N-ethyl-3-methylanilino)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide
PubChem CID4644709
Molecular FormulaC24H29N3O5
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC NameN-cyclohexyl-2-(N-ethyl-3-methylanilino)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide
SMILESCCN(c1cccc(C)c1)C(C(=O)NC1CCCCC1)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C24H29N3O5/c1-3-26(18-11-7-8-16(2)12-18)23(24(28)25-17-9-5-4-6-10-17)19-13-21-22(32-15-31-21)14-20(19)27(29)30/h7-8,11-14,17,23H,3-6,9-10,15H2,1-2H3,(H,25,28)
InChIKeyPXQMRTAHVVGGOA-UHFFFAOYSA-N
XLogP4.65
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.65
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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Related Compounds

N-cyclopentyl-2-(N-ethyl-3-methylanilino)-2-phenylacetamide
CID 4177926
N-cyclopentyl-2-(dibenzylamino)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide
CID 15995637
ethyl 2-[benzyl-[2-(cyclohexylamino)-1-(6-nitro-1,3-benzodioxol-5-yl)-2-oxoethyl]amino]acetate
CID 46504468
(2R)-N-cyclohexyl-2-[2,2-dimethoxyethyl(methyl)amino]-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide
CID 93010694
cyclohexyl-(6-nitro-1,3-benzodioxol-5-yl)methanol
CID 177352286
N-cycloheptyl-2-(N-ethyl-3-methylanilino)acetamide
CID 109005664
N-[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-(3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3188555
(2R)-N-cyclopentyl-2-[(3R)-3-methylpiperidin-1-yl]-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide
CID 27602823
N-[(1R)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 25410833
N-cyclohexyl-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide
CID 4644706
1-N-cyclopentyl-2-N-ethyl-2-N-(3-methylphenyl)propane-1,2-diamine
CID 62570686
N-[2-(N-[2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-3-methylanilino)-2-oxoethyl]furan-2-carboxamide
CID 3211721

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-(N-ethyl-3-methylanilino)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide?
The IUPAC name of N-cyclohexyl-2-(N-ethyl-3-methylanilino)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide (CID 4644709) is N-cyclohexyl-2-(N-ethyl-3-methylanilino)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide.
What is the SMILES notation for N-cyclohexyl-2-(N-ethyl-3-methylanilino)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide?
The canonical SMILES for N-cyclohexyl-2-(N-ethyl-3-methylanilino)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide is CCN(c1cccc(C)c1)C(C(=O)NC1CCCCC1)c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of N-cyclohexyl-2-(N-ethyl-3-methylanilino)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide?
The InChIKey is PXQMRTAHVVGGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5/c1-3-26(18-11-7-8-16(2)12-18)23(24(28)25-17-9-5-4-6-10-17)19-13-21-22(32-15-31-21)14-20(19)27(29)30/h7-8,11-14,17,23H,3-6,9-10,15H2,1-2H3,(H,25,28).
What are the key properties of N-cyclohexyl-2-(N-ethyl-3-methylanilino)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide?
N-cyclohexyl-2-(N-ethyl-3-methylanilino)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide has a molecular weight of 439.51 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-(N-ethyl-3-methylanilino)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide is sourced from PubChem (CID 4644709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).