[3-[1-(dimethylamino)-2-methylpentan-3-yl]phenoxy]carbonyl 1-(aminomethyl)cyclohexane-1-carboxylate

C23H36N2O4 — CID 54760738

IUPAC[3-[1-(dimethylamino)-2-methylpentan-3-yl]phenoxy]carbonyl 1-(aminomethyl)cyclohexane-1-carboxylate
SMILESCCC(c1cccc(OC(=O)OC(=O)C2(CN)CCCCC2)c1)C(C)CN(C)C
InChIInChI=1S/C23H36N2O4/c1-5-20(17(2)15-25(3)4)18-10-9-11-19(14-18)28-22(27)29-21(26)23(16-24)12-7-6-8-13-23/h9-11,14,17,20H,5-8,12-13,15-16,24H2,1-4H3
InChIKeyRVFKAUDRSXVJAL-UHFFFAOYSA-N
MW404.55 g/mol
LogP4.33
Rot. Bonds8

About [3-[1-(dimethylamino)-2-methylpentan-3-yl]phenoxy]carbonyl 1-(aminomethyl)cyclohexane-1-carboxylate

[3-[1-(dimethylamino)-2-methylpentan-3-yl]phenoxy]carbonyl 1-(aminomethyl)cyclohexane-1-carboxylate (PubChem CID 54760738) has the molecular formula C23H36N2O4 and a molecular weight of 404.55 g/mol. Its IUPAC name is [3-[1-(dimethylamino)-2-methylpentan-3-yl]phenoxy]carbonyl 1-(aminomethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[3-[1-(dimethylamino)-2-methylpentan-3-yl]phenoxy]carbonyl 1-(aminomethyl)cyclohexane-1-carboxylate
PubChem CID54760738
Molecular FormulaC23H36N2O4
Molecular Weight404.55 g/mol
Exact Mass404.27
IUPAC Name[3-[1-(dimethylamino)-2-methylpentan-3-yl]phenoxy]carbonyl 1-(aminomethyl)cyclohexane-1-carboxylate
SMILESCCC(c1cccc(OC(=O)OC(=O)C2(CN)CCCCC2)c1)C(C)CN(C)C
InChIInChI=1S/C23H36N2O4/c1-5-20(17(2)15-25(3)4)18-10-9-11-19(14-18)28-22(27)29-21(26)23(16-24)12-7-6-8-13-23/h9-11,14,17,20H,5-8,12-13,15-16,24H2,1-4H3
InChIKeyRVFKAUDRSXVJAL-UHFFFAOYSA-N
XLogP4.33
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 54.33
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'}

Analyze [3-[1-(dimethylamino)-2-methylpentan-3-yl]phenoxy]carbonyl 1-(aminomethyl)cyclohexane-1-carboxylate 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

[3-[1-(dimethylamino)-2-methylpentan-3-yl]phenoxy]carbonyl 2-[1-(aminomethyl)cyclohexyl]acetate
CID 56849135
[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
3-[(2R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;hydrochloride
CID 69349289
3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;methane
CID 159304421
[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 4-methylbenzenesulfonate
CID 66553530
[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 1-(aminomethyl)cyclohexane-1-carboxylate?
The IUPAC name of [3-[1-(dimethylamino)-2-methylpentan-3-yl]phenoxy]carbonyl 1-(aminomethyl)cyclohexane-1-carboxylate (CID 54760738) is [3-[1-(dimethylamino)-2-methylpentan-3-yl]phenoxy]carbonyl 1-(aminomethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [3-[1-(dimethylamino)-2-methylpentan-3-yl]phenoxy]carbonyl 1-(aminomethyl)cyclohexane-1-carboxylate?
The canonical SMILES for [3-[1-(dimethylamino)-2-methylpentan-3-yl]phenoxy]carbonyl 1-(aminomethyl)cyclohexane-1-carboxylate is CCC(c1cccc(OC(=O)OC(=O)C2(CN)CCCCC2)c1)C(C)CN(C)C.
What is the InChIKey of [3-[1-(dimethylamino)-2-methylpentan-3-yl]phenoxy]carbonyl 1-(aminomethyl)cyclohexane-1-carboxylate?
The InChIKey is RVFKAUDRSXVJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O4/c1-5-20(17(2)15-25(3)4)18-10-9-11-19(14-18)28-22(27)29-21(26)23(16-24)12-7-6-8-13-23/h9-11,14,17,20H,5-8,12-13,15-16,24H2,1-4H3.
What are the key properties of [3-[1-(dimethylamino)-2-methylpentan-3-yl]phenoxy]carbonyl 1-(aminomethyl)cyclohexane-1-carboxylate?
[3-[1-(dimethylamino)-2-methylpentan-3-yl]phenoxy]carbonyl 1-(aminomethyl)cyclohexane-1-carboxylate has a molecular weight of 404.55 g/mol, XLogP of 4.33, 8 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 1-(aminomethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 54760738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).