[3-[1-(dimethylamino)-2-methylpentan-3-yl]phenoxy]carbonyl 2-[1-(aminomethyl)cyclohexyl]acetate

C24H38N2O4 — CID 56849135

IUPAC[3-[1-(dimethylamino)-2-methylpentan-3-yl]phenoxy]carbonyl 2-[1-(aminomethyl)cyclohexyl]acetate
SMILESCCC(c1cccc(OC(=O)OC(=O)CC2(CN)CCCCC2)c1)C(C)CN(C)C
InChIInChI=1S/C24H38N2O4/c1-5-21(18(2)16-26(3)4)19-10-9-11-20(14-19)29-23(28)30-22(27)15-24(17-25)12-7-6-8-13-24/h9-11,14,18,21H,5-8,12-13,15-17,25H2,1-4H3
InChIKeyVLYKDWHZBTZWGJ-UHFFFAOYSA-N
MW418.58 g/mol
LogP4.72
Rot. Bonds9

About [3-[1-(dimethylamino)-2-methylpentan-3-yl]phenoxy]carbonyl 2-[1-(aminomethyl)cyclohexyl]acetate

[3-[1-(dimethylamino)-2-methylpentan-3-yl]phenoxy]carbonyl 2-[1-(aminomethyl)cyclohexyl]acetate (PubChem CID 56849135) has the molecular formula C24H38N2O4 and a molecular weight of 418.58 g/mol. Its IUPAC name is [3-[1-(dimethylamino)-2-methylpentan-3-yl]phenoxy]carbonyl 2-[1-(aminomethyl)cyclohexyl]acetate.

Molecular Properties

Compound Name[3-[1-(dimethylamino)-2-methylpentan-3-yl]phenoxy]carbonyl 2-[1-(aminomethyl)cyclohexyl]acetate
PubChem CID56849135
Molecular FormulaC24H38N2O4
Molecular Weight418.58 g/mol
Exact Mass418.28
IUPAC Name[3-[1-(dimethylamino)-2-methylpentan-3-yl]phenoxy]carbonyl 2-[1-(aminomethyl)cyclohexyl]acetate
SMILESCCC(c1cccc(OC(=O)OC(=O)CC2(CN)CCCCC2)c1)C(C)CN(C)C
InChIInChI=1S/C24H38N2O4/c1-5-21(18(2)16-26(3)4)19-10-9-11-20(14-19)29-23(28)30-22(27)15-24(17-25)12-7-6-8-13-24/h9-11,14,18,21H,5-8,12-13,15-17,25H2,1-4H3
InChIKeyVLYKDWHZBTZWGJ-UHFFFAOYSA-N
XLogP4.72
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[3-[1-(dimethylamino)-2-methylpentan-3-yl]phenoxy]carbonyl 1-(aminomethyl)cyclohexane-1-carboxylate
CID 54760738
[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N,N-di(propan-2-yl)carbamate
CID 50899395
[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N-methylcarbamate;hydrochloride
CID 50899286
[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N-methoxy-N-methylcarbamate
CID 50899289
[3-[1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 2-[4-(2-methylpropyl)phenyl]propanoate
CID 67027049
(3R)-3-(3-methoxyphenyl)-N,N,2-trimethylpentan-1-amine
CID 78358059
(2S,3S)-3-(3-methoxyphenyl)-N,N,2-trimethylpentan-1-amine;hydrochloride
CID 69414661
[3-[1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N-[3-(aminomethyl)-5-methylhexanoyl]carbamate
CID 54760001
benzyl 2-[1-[[[3-[(3S)-1-(dimethylamino)-4-methylpentan-3-yl]phenoxy]carbonylamino]methyl]cyclohexyl]acetate
CID 89253326
[3-[(dihydroxyamino)oxymethyl]phenyl] 2-[1-(aminomethyl)cyclohexyl]acetate
CID 89021004
[2,3-di(propan-2-yl)phenyl] 2-[1-(aminomethyl)cyclohexyl]acetate
CID 175786067
[3-[1-(dimethylamino)-2-[[4-(2-methylpropyl)phenyl]methyl]pentan-3-yl]phenyl] propanoate
CID 141187262

Frequently Asked Questions

What is the IUPAC name of [3-[1-(dimethylamino)-2-methylpentan-3-yl]phenoxy]carbonyl 2-[1-(aminomethyl)cyclohexyl]acetate?
The IUPAC name of [3-[1-(dimethylamino)-2-methylpentan-3-yl]phenoxy]carbonyl 2-[1-(aminomethyl)cyclohexyl]acetate (CID 56849135) is [3-[1-(dimethylamino)-2-methylpentan-3-yl]phenoxy]carbonyl 2-[1-(aminomethyl)cyclohexyl]acetate.
What is the SMILES notation for [3-[1-(dimethylamino)-2-methylpentan-3-yl]phenoxy]carbonyl 2-[1-(aminomethyl)cyclohexyl]acetate?
The canonical SMILES for [3-[1-(dimethylamino)-2-methylpentan-3-yl]phenoxy]carbonyl 2-[1-(aminomethyl)cyclohexyl]acetate is CCC(c1cccc(OC(=O)OC(=O)CC2(CN)CCCCC2)c1)C(C)CN(C)C.
What is the InChIKey of [3-[1-(dimethylamino)-2-methylpentan-3-yl]phenoxy]carbonyl 2-[1-(aminomethyl)cyclohexyl]acetate?
The InChIKey is VLYKDWHZBTZWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2O4/c1-5-21(18(2)16-26(3)4)19-10-9-11-20(14-19)29-23(28)30-22(27)15-24(17-25)12-7-6-8-13-24/h9-11,14,18,21H,5-8,12-13,15-17,25H2,1-4H3.
What are the key properties of [3-[1-(dimethylamino)-2-methylpentan-3-yl]phenoxy]carbonyl 2-[1-(aminomethyl)cyclohexyl]acetate?
[3-[1-(dimethylamino)-2-methylpentan-3-yl]phenoxy]carbonyl 2-[1-(aminomethyl)cyclohexyl]acetate has a molecular weight of 418.58 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-(dimethylamino)-2-methylpentan-3-yl]phenoxy]carbonyl 2-[1-(aminomethyl)cyclohexyl]acetate is sourced from PubChem (CID 56849135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).