ethyl 2-[benzyl-[2-(cyclohexylamino)-1-(6-nitro-1,3-benzodioxol-5-yl)-2-oxoethyl]amino]acetate

C26H31N3O7 — CID 46504468

IUPACethyl 2-[benzyl-[2-(cyclohexylamino)-1-(6-nitro-1,3-benzodioxol-5-yl)-2-oxoethyl]amino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)C(C(=O)NC1CCCCC1)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C26H31N3O7/c1-2-34-24(30)16-28(15-18-9-5-3-6-10-18)25(26(31)27-19-11-7-4-8-12-19)20-13-22-23(36-17-35-22)14-21(20)29(32)33/h3,5-6,9-10,13-14,19,25H,2,4,7-8,11-12,15-17H2,1H3,(H,27,31)
InChIKeyISGFZQOFAMVVQA-UHFFFAOYSA-N
MW497.55 g/mol
LogP3.88
Rot. Bonds10

About ethyl 2-[benzyl-[2-(cyclohexylamino)-1-(6-nitro-1,3-benzodioxol-5-yl)-2-oxoethyl]amino]acetate

ethyl 2-[benzyl-[2-(cyclohexylamino)-1-(6-nitro-1,3-benzodioxol-5-yl)-2-oxoethyl]amino]acetate (PubChem CID 46504468) has the molecular formula C26H31N3O7 and a molecular weight of 497.55 g/mol. Its IUPAC name is ethyl 2-[benzyl-[2-(cyclohexylamino)-1-(6-nitro-1,3-benzodioxol-5-yl)-2-oxoethyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[benzyl-[2-(cyclohexylamino)-1-(6-nitro-1,3-benzodioxol-5-yl)-2-oxoethyl]amino]acetate
PubChem CID46504468
Molecular FormulaC26H31N3O7
Molecular Weight497.55 g/mol
Exact Mass497.22
IUPAC Nameethyl 2-[benzyl-[2-(cyclohexylamino)-1-(6-nitro-1,3-benzodioxol-5-yl)-2-oxoethyl]amino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)C(C(=O)NC1CCCCC1)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C26H31N3O7/c1-2-34-24(30)16-28(15-18-9-5-3-6-10-18)25(26(31)27-19-11-7-4-8-12-19)20-13-22-23(36-17-35-22)14-21(20)29(32)33/h3,5-6,9-10,13-14,19,25H,2,4,7-8,11-12,15-17H2,1H3,(H,27,31)
InChIKeyISGFZQOFAMVVQA-UHFFFAOYSA-N
XLogP3.88
TPSA120.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[benzyl-[2-(cyclohexylamino)-1-(6-nitro-1,3-benzodioxol-5-yl)-2-oxoethyl]amino]acetate with MolForge

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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
(2R)-N-cyclohexyl-2-[2,2-dimethoxyethyl(methyl)amino]-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide
CID 93010694
(2S)-N-cyclohexyl-2-(dibenzylamino)-2-(4-methylphenyl)acetamide
CID 94233334
(2R)-2-[benzyl-[2-(2-nitrophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100571867
ethyl (2R,3S)-2,3-dihydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate
CID 6709930
cyclohexyl-(6-nitro-1,3-benzodioxol-5-yl)methanol
CID 177352286
[2-(cyclohexylamino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18193939
(2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide
CID 100574480
ethyl 2-[benzyl(cycloheptyl)amino]acetate
CID 82925724
N-cyclopentyl-2-[(4-methoxyphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide
CID 132613300
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176770

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzyl-[2-(cyclohexylamino)-1-(6-nitro-1,3-benzodioxol-5-yl)-2-oxoethyl]amino]acetate?
The IUPAC name of ethyl 2-[benzyl-[2-(cyclohexylamino)-1-(6-nitro-1,3-benzodioxol-5-yl)-2-oxoethyl]amino]acetate (CID 46504468) is ethyl 2-[benzyl-[2-(cyclohexylamino)-1-(6-nitro-1,3-benzodioxol-5-yl)-2-oxoethyl]amino]acetate.
What is the SMILES notation for ethyl 2-[benzyl-[2-(cyclohexylamino)-1-(6-nitro-1,3-benzodioxol-5-yl)-2-oxoethyl]amino]acetate?
The canonical SMILES for ethyl 2-[benzyl-[2-(cyclohexylamino)-1-(6-nitro-1,3-benzodioxol-5-yl)-2-oxoethyl]amino]acetate is CCOC(=O)CN(Cc1ccccc1)C(C(=O)NC1CCCCC1)c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of ethyl 2-[benzyl-[2-(cyclohexylamino)-1-(6-nitro-1,3-benzodioxol-5-yl)-2-oxoethyl]amino]acetate?
The InChIKey is ISGFZQOFAMVVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O7/c1-2-34-24(30)16-28(15-18-9-5-3-6-10-18)25(26(31)27-19-11-7-4-8-12-19)20-13-22-23(36-17-35-22)14-21(20)29(32)33/h3,5-6,9-10,13-14,19,25H,2,4,7-8,11-12,15-17H2,1H3,(H,27,31).
What are the key properties of ethyl 2-[benzyl-[2-(cyclohexylamino)-1-(6-nitro-1,3-benzodioxol-5-yl)-2-oxoethyl]amino]acetate?
ethyl 2-[benzyl-[2-(cyclohexylamino)-1-(6-nitro-1,3-benzodioxol-5-yl)-2-oxoethyl]amino]acetate has a molecular weight of 497.55 g/mol, XLogP of 3.88, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzyl-[2-(cyclohexylamino)-1-(6-nitro-1,3-benzodioxol-5-yl)-2-oxoethyl]amino]acetate is sourced from PubChem (CID 46504468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).