[2-(dicyclohexylamino)-2-oxoethyl] 2-(2-nitrophenyl)acetate

C22H30N2O5 — CID 55316063

IUPAC[2-(dicyclohexylamino)-2-oxoethyl] 2-(2-nitrophenyl)acetate
SMILESO=C(Cc1ccccc1[N+](=O)[O-])OCC(=O)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C22H30N2O5/c25-21(16-29-22(26)15-17-9-7-8-14-20(17)24(27)28)23(18-10-3-1-4-11-18)19-12-5-2-6-13-19/h7-9,14,18-19H,1-6,10-13,15-16H2
InChIKeyJYZHMPGPXFHDFC-UHFFFAOYSA-N
MW402.49 g/mol
LogP4.17
Rot. Bonds7

About [2-(dicyclohexylamino)-2-oxoethyl] 2-(2-nitrophenyl)acetate

[2-(dicyclohexylamino)-2-oxoethyl] 2-(2-nitrophenyl)acetate (PubChem CID 55316063) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is [2-(dicyclohexylamino)-2-oxoethyl] 2-(2-nitrophenyl)acetate.

Molecular Properties

Compound Name[2-(dicyclohexylamino)-2-oxoethyl] 2-(2-nitrophenyl)acetate
PubChem CID55316063
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Name[2-(dicyclohexylamino)-2-oxoethyl] 2-(2-nitrophenyl)acetate
SMILESO=C(Cc1ccccc1[N+](=O)[O-])OCC(=O)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C22H30N2O5/c25-21(16-29-22(26)15-17-9-7-8-14-20(17)24(27)28)23(18-10-3-1-4-11-18)19-12-5-2-6-13-19/h7-9,14,18-19H,1-6,10-13,15-16H2
InChIKeyJYZHMPGPXFHDFC-UHFFFAOYSA-N
XLogP4.17
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[2-(dicyclohexylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 3279800
(2-nitrophenyl)methyl N-cyclohexyl-N-[(2-nitrophenyl)methyl]carbamate
CID 87561557
[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-nitrobenzoate
CID 9412155
[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 2534565
[2-oxo-2-(propan-2-ylamino)ethyl] 2-(2-nitrophenyl)acetate
CID 7832920
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 37324858
[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 51486198
[2-(dicyclohexylamino)-2-oxoethyl] 2-benzamidoacetate
CID 3593681
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 5019550
N,N-dicyclohexyl-2-[2-[2-(dicyclohexylamino)-2-oxoethoxy]phenoxy]acetamide
CID 162174733
2-[cyclohexyl-[2-(2-nitrophenyl)ethyl]amino]ethanol
CID 63062306
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 55398796

Frequently Asked Questions

What is the IUPAC name of [2-(dicyclohexylamino)-2-oxoethyl] 2-(2-nitrophenyl)acetate?
The IUPAC name of [2-(dicyclohexylamino)-2-oxoethyl] 2-(2-nitrophenyl)acetate (CID 55316063) is [2-(dicyclohexylamino)-2-oxoethyl] 2-(2-nitrophenyl)acetate.
What is the SMILES notation for [2-(dicyclohexylamino)-2-oxoethyl] 2-(2-nitrophenyl)acetate?
The canonical SMILES for [2-(dicyclohexylamino)-2-oxoethyl] 2-(2-nitrophenyl)acetate is O=C(Cc1ccccc1[N+](=O)[O-])OCC(=O)N(C1CCCCC1)C1CCCCC1.
What is the InChIKey of [2-(dicyclohexylamino)-2-oxoethyl] 2-(2-nitrophenyl)acetate?
The InChIKey is JYZHMPGPXFHDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O5/c25-21(16-29-22(26)15-17-9-7-8-14-20(17)24(27)28)23(18-10-3-1-4-11-18)19-12-5-2-6-13-19/h7-9,14,18-19H,1-6,10-13,15-16H2.
What are the key properties of [2-(dicyclohexylamino)-2-oxoethyl] 2-(2-nitrophenyl)acetate?
[2-(dicyclohexylamino)-2-oxoethyl] 2-(2-nitrophenyl)acetate has a molecular weight of 402.49 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dicyclohexylamino)-2-oxoethyl] 2-(2-nitrophenyl)acetate is sourced from PubChem (CID 55316063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).