(2R)-N-cyclohexyl-2-[2,2-dimethoxyethyl(methyl)amino]-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide

C20H29N3O7 — CID 93010694

IUPAC(2R)-N-cyclohexyl-2-[2,2-dimethoxyethyl(methyl)amino]-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide
SMILESCOC(CN(C)[C@@H](C(=O)NC1CCCCC1)c1cc2c(cc1[N+](=O)[O-])OCO2)OC
InChIInChI=1S/C20H29N3O7/c1-22(11-18(27-2)28-3)19(20(24)21-13-7-5-4-6-8-13)14-9-16-17(30-12-29-16)10-15(14)23(25)26/h9-10,13,18-19H,4-8,11-12H2,1-3H3,(H,21,24)/t19-/m1/s1
InChIKeyOTBQGMMYWYULHX-LJQANCHMSA-N
MW423.47 g/mol
LogP2.36
Rot. Bonds9

About (2R)-N-cyclohexyl-2-[2,2-dimethoxyethyl(methyl)amino]-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide

(2R)-N-cyclohexyl-2-[2,2-dimethoxyethyl(methyl)amino]-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide (PubChem CID 93010694) has the molecular formula C20H29N3O7 and a molecular weight of 423.47 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[2,2-dimethoxyethyl(methyl)amino]-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide.

Molecular Properties

Compound Name(2R)-N-cyclohexyl-2-[2,2-dimethoxyethyl(methyl)amino]-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide
PubChem CID93010694
Molecular FormulaC20H29N3O7
Molecular Weight423.47 g/mol
Exact Mass423.20
IUPAC Name(2R)-N-cyclohexyl-2-[2,2-dimethoxyethyl(methyl)amino]-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide
SMILESCOC(CN(C)[C@@H](C(=O)NC1CCCCC1)c1cc2c(cc1[N+](=O)[O-])OCO2)OC
InChIInChI=1S/C20H29N3O7/c1-22(11-18(27-2)28-3)19(20(24)21-13-7-5-4-6-8-13)14-9-16-17(30-12-29-16)10-15(14)23(25)26/h9-10,13,18-19H,4-8,11-12H2,1-3H3,(H,21,24)/t19-/m1/s1
InChIKeyOTBQGMMYWYULHX-LJQANCHMSA-N
XLogP2.36
TPSA112.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R)-N-cyclohexyl-2-[2,2-dimethoxyethyl(methyl)amino]-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cyclopentyl-2-(dibenzylamino)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide
CID 15995637
N-cyclohexyl-2-(N-ethyl-3-methylanilino)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide
CID 4644709
ethyl 2-[benzyl-[2-(cyclohexylamino)-1-(6-nitro-1,3-benzodioxol-5-yl)-2-oxoethyl]amino]acetate
CID 46504468
cyclohexyl-(6-nitro-1,3-benzodioxol-5-yl)methanol
CID 177352286
(2R)-N-cyclopentyl-2-[(3R)-3-methylpiperidin-1-yl]-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide
CID 27602823
[2-(cyclohexylamino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18193939
N-cyclohexyl-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide
CID 4644706
(S)-cyclohexyl-(6-nitro-1,3-benzodioxol-5-yl)methanamine
CID 171228079
[2-(cyclohexylamino)-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8653765
N-(2,2-dimethoxyethyl)-6-nitro-1,3-benzodioxol-5-amine
CID 63697755
ethyl (2R,3S)-2,3-dihydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate
CID 6709930
methyl (3S)-3-amino-2,2-dimethyl-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate
CID 171249191

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[2,2-dimethoxyethyl(methyl)amino]-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide?
The IUPAC name of (2R)-N-cyclohexyl-2-[2,2-dimethoxyethyl(methyl)amino]-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide (CID 93010694) is (2R)-N-cyclohexyl-2-[2,2-dimethoxyethyl(methyl)amino]-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide.
What is the SMILES notation for (2R)-N-cyclohexyl-2-[2,2-dimethoxyethyl(methyl)amino]-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide?
The canonical SMILES for (2R)-N-cyclohexyl-2-[2,2-dimethoxyethyl(methyl)amino]-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide is COC(CN(C)[C@@H](C(=O)NC1CCCCC1)c1cc2c(cc1[N+](=O)[O-])OCO2)OC.
What is the InChIKey of (2R)-N-cyclohexyl-2-[2,2-dimethoxyethyl(methyl)amino]-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide?
The InChIKey is OTBQGMMYWYULHX-LJQANCHMSA-N. The full InChI is InChI=1S/C20H29N3O7/c1-22(11-18(27-2)28-3)19(20(24)21-13-7-5-4-6-8-13)14-9-16-17(30-12-29-16)10-15(14)23(25)26/h9-10,13,18-19H,4-8,11-12H2,1-3H3,(H,21,24)/t19-/m1/s1.
What are the key properties of (2R)-N-cyclohexyl-2-[2,2-dimethoxyethyl(methyl)amino]-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide?
(2R)-N-cyclohexyl-2-[2,2-dimethoxyethyl(methyl)amino]-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide has a molecular weight of 423.47 g/mol, XLogP of 2.36, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclohexyl-2-[2,2-dimethoxyethyl(methyl)amino]-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide is sourced from PubChem (CID 93010694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).