[1-[1-[[2-(dimethylamino)cyclohexyl]amino]-1-oxopropan-2-yl]oxynaphthalen-2-yl] acetate

C23H30N2O4 — CID 57321173

IUPAC[1-[1-[[2-(dimethylamino)cyclohexyl]amino]-1-oxopropan-2-yl]oxynaphthalen-2-yl] acetate
SMILESCC(=O)Oc1ccc2ccccc2c1OC(C)C(=O)NC1CCCCC1N(C)C
InChIInChI=1S/C23H30N2O4/c1-15(23(27)24-19-11-7-8-12-20(19)25(3)4)28-22-18-10-6-5-9-17(18)13-14-21(22)29-16(2)26/h5-6,9-10,13-15,19-20H,7-8,11-12H2,1-4H3,(H,24,27)
InChIKeyMTSZYJJOEGLPNG-UHFFFAOYSA-N
MW398.50 g/mol
LogP3.52
Rot. Bonds6

About [1-[1-[[2-(dimethylamino)cyclohexyl]amino]-1-oxopropan-2-yl]oxynaphthalen-2-yl] acetate

[1-[1-[[2-(dimethylamino)cyclohexyl]amino]-1-oxopropan-2-yl]oxynaphthalen-2-yl] acetate (PubChem CID 57321173) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is [1-[1-[[2-(dimethylamino)cyclohexyl]amino]-1-oxopropan-2-yl]oxynaphthalen-2-yl] acetate.

Molecular Properties

Compound Name[1-[1-[[2-(dimethylamino)cyclohexyl]amino]-1-oxopropan-2-yl]oxynaphthalen-2-yl] acetate
PubChem CID57321173
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name[1-[1-[[2-(dimethylamino)cyclohexyl]amino]-1-oxopropan-2-yl]oxynaphthalen-2-yl] acetate
SMILESCC(=O)Oc1ccc2ccccc2c1OC(C)C(=O)NC1CCCCC1N(C)C
InChIInChI=1S/C23H30N2O4/c1-15(23(27)24-19-11-7-8-12-20(19)25(3)4)28-22-18-10-6-5-9-17(18)13-14-21(22)29-16(2)26/h5-6,9-10,13-15,19-20H,7-8,11-12H2,1-4H3,(H,24,27)
InChIKeyMTSZYJJOEGLPNG-UHFFFAOYSA-N
XLogP3.52
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(2-chlorophenoxy)-N-[(1S,2S)-2-(dimethylamino)cyclopentyl]propanamide
CID 95776756
(2R)-N-cyclopentyl-2-(1-formylnaphthalen-2-yl)oxypropanamide
CID 7763358
(2S)-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-naphthalen-1-yloxypropanamide
CID 98055966
benzyl N-[2-(dimethylamino)cyclopentyl]carbamate
CID 23349723
N-[2-(aminomethyl)cyclohexyl]-2-(2-bromophenoxy)propanamide
CID 119611217
(2S)-2-(4-chloronaphthalen-1-yl)oxy-N-cyclopentylpropanamide
CID 8021445
2-[2-[(1R)-1-hydroxyethyl]naphthalen-1-yl]oxy-N-methylpropanamide
CID 78933491
(2S)-N-cyclopentyl-2-(2-methoxyphenoxy)propanamide
CID 42082135
(2-acetyloxynaphthalen-1-yl) 2-methylprop-2-enoate
CID 150370008
N-cyclohexyl-2-(2-methoxyphenoxy)propanamide
CID 5003306
N-[2-(aminomethyl)cyclohexyl]-2-[2-(trifluoromethyl)phenoxy]propanamide
CID 119611197
N-[2-(aminomethyl)cyclohexyl]-2-(4-methoxyphenoxy)propanamide
CID 119611877

Frequently Asked Questions

What is the IUPAC name of [1-[1-[[2-(dimethylamino)cyclohexyl]amino]-1-oxopropan-2-yl]oxynaphthalen-2-yl] acetate?
The IUPAC name of [1-[1-[[2-(dimethylamino)cyclohexyl]amino]-1-oxopropan-2-yl]oxynaphthalen-2-yl] acetate (CID 57321173) is [1-[1-[[2-(dimethylamino)cyclohexyl]amino]-1-oxopropan-2-yl]oxynaphthalen-2-yl] acetate.
What is the SMILES notation for [1-[1-[[2-(dimethylamino)cyclohexyl]amino]-1-oxopropan-2-yl]oxynaphthalen-2-yl] acetate?
The canonical SMILES for [1-[1-[[2-(dimethylamino)cyclohexyl]amino]-1-oxopropan-2-yl]oxynaphthalen-2-yl] acetate is CC(=O)Oc1ccc2ccccc2c1OC(C)C(=O)NC1CCCCC1N(C)C.
What is the InChIKey of [1-[1-[[2-(dimethylamino)cyclohexyl]amino]-1-oxopropan-2-yl]oxynaphthalen-2-yl] acetate?
The InChIKey is MTSZYJJOEGLPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-15(23(27)24-19-11-7-8-12-20(19)25(3)4)28-22-18-10-6-5-9-17(18)13-14-21(22)29-16(2)26/h5-6,9-10,13-15,19-20H,7-8,11-12H2,1-4H3,(H,24,27).
What are the key properties of [1-[1-[[2-(dimethylamino)cyclohexyl]amino]-1-oxopropan-2-yl]oxynaphthalen-2-yl] acetate?
[1-[1-[[2-(dimethylamino)cyclohexyl]amino]-1-oxopropan-2-yl]oxynaphthalen-2-yl] acetate has a molecular weight of 398.50 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[[2-(dimethylamino)cyclohexyl]amino]-1-oxopropan-2-yl]oxynaphthalen-2-yl] acetate is sourced from PubChem (CID 57321173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).