benzyl 2-[1-[[[3-[(3S)-1-(dimethylamino)-4-methylpentan-3-yl]phenoxy]carbonylamino]methyl]cyclohexyl]acetate

C31H44N2O4 — CID 89253326

IUPACbenzyl 2-[1-[[[3-[(3S)-1-(dimethylamino)-4-methylpentan-3-yl]phenoxy]carbonylamino]methyl]cyclohexyl]acetate
SMILESCC(C)[C@H](CCN(C)C)c1cccc(OC(=O)NCC2(CC(=O)OCc3ccccc3)CCCCC2)c1
InChIInChI=1S/C31H44N2O4/c1-24(2)28(16-19-33(3)4)26-14-11-15-27(20-26)37-30(35)32-23-31(17-9-6-10-18-31)21-29(34)36-22-25-12-7-5-8-13-25/h5,7-8,11-15,20,24,28H,6,9-10,16-19,21-23H2,1-4H3,(H,32,35)/t28-/m0/s1
InChIKeyBEZWXPZUWQWYJI-NDEPHWFRSA-N
MW508.70 g/mol
LogP6.55
Rot. Bonds12

About benzyl 2-[1-[[[3-[(3S)-1-(dimethylamino)-4-methylpentan-3-yl]phenoxy]carbonylamino]methyl]cyclohexyl]acetate

benzyl 2-[1-[[[3-[(3S)-1-(dimethylamino)-4-methylpentan-3-yl]phenoxy]carbonylamino]methyl]cyclohexyl]acetate (PubChem CID 89253326) has the molecular formula C31H44N2O4 and a molecular weight of 508.70 g/mol. Its IUPAC name is benzyl 2-[1-[[[3-[(3S)-1-(dimethylamino)-4-methylpentan-3-yl]phenoxy]carbonylamino]methyl]cyclohexyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[1-[[[3-[(3S)-1-(dimethylamino)-4-methylpentan-3-yl]phenoxy]carbonylamino]methyl]cyclohexyl]acetate
PubChem CID89253326
Molecular FormulaC31H44N2O4
Molecular Weight508.70 g/mol
Exact Mass508.33
IUPAC Namebenzyl 2-[1-[[[3-[(3S)-1-(dimethylamino)-4-methylpentan-3-yl]phenoxy]carbonylamino]methyl]cyclohexyl]acetate
SMILESCC(C)[C@H](CCN(C)C)c1cccc(OC(=O)NCC2(CC(=O)OCc3ccccc3)CCCCC2)c1
InChIInChI=1S/C31H44N2O4/c1-24(2)28(16-19-33(3)4)26-14-11-15-27(20-26)37-30(35)32-23-31(17-9-6-10-18-31)21-29(34)36-22-25-12-7-5-8-13-25/h5,7-8,11-15,20,24,28H,6,9-10,16-19,21-23H2,1-4H3,(H,32,35)/t28-/m0/s1
InChIKeyBEZWXPZUWQWYJI-NDEPHWFRSA-N
XLogP6.55
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.70
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl 2-[1-[[[3-[(3S)-1-(dimethylamino)-4-methylpentan-3-yl]phenoxy]carbonylamino]methyl]cyclohexyl]acetate with MolForge

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Related Compounds

methyl 3-[[[3-[(3S)-1-(dimethylamino)-4-methylpentan-3-yl]phenoxy]carbonylamino]methyl]-5-methylhexanoate
CID 89253311
[3-[1-(dimethylamino)-2-methylpentan-3-yl]phenoxy]carbonyl 2-[1-(aminomethyl)cyclohexyl]acetate
CID 56849135
benzyl 2-[1-(methylamino)cyclohexyl]acetate
CID 65240649
[3-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-[1-[(methoxycarbonylamino)methyl]cyclohexyl]acetate
CID 54588734
phenyl N-[[1-(aminomethyl)cyclopentyl]methyl]carbamate
CID 113295201
[3-[6-[(dimethylamino)methyl]cyclohexen-1-yl]phenyl] 2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetate
CID 54588089
[3-[(1S,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetate
CID 67146419
phenyl N-[(1-hydroxycyclohexyl)methyl]carbamate
CID 65110390
[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-[1-(acetamidomethyl)cyclohexyl]acetate
CID 54588045
[3-[(dihydroxyamino)oxymethyl]phenyl] 2-[1-(aminomethyl)cyclohexyl]acetate
CID 89021004
benzyl N-[(1-aminocycloheptyl)methyl]carbamate
CID 66523425
benzyl 2-[1-(dihydroxymethyl)cyclopentyl]acetate
CID 123352150

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[1-[[[3-[(3S)-1-(dimethylamino)-4-methylpentan-3-yl]phenoxy]carbonylamino]methyl]cyclohexyl]acetate?
The IUPAC name of benzyl 2-[1-[[[3-[(3S)-1-(dimethylamino)-4-methylpentan-3-yl]phenoxy]carbonylamino]methyl]cyclohexyl]acetate (CID 89253326) is benzyl 2-[1-[[[3-[(3S)-1-(dimethylamino)-4-methylpentan-3-yl]phenoxy]carbonylamino]methyl]cyclohexyl]acetate.
What is the SMILES notation for benzyl 2-[1-[[[3-[(3S)-1-(dimethylamino)-4-methylpentan-3-yl]phenoxy]carbonylamino]methyl]cyclohexyl]acetate?
The canonical SMILES for benzyl 2-[1-[[[3-[(3S)-1-(dimethylamino)-4-methylpentan-3-yl]phenoxy]carbonylamino]methyl]cyclohexyl]acetate is CC(C)[C@H](CCN(C)C)c1cccc(OC(=O)NCC2(CC(=O)OCc3ccccc3)CCCCC2)c1.
What is the InChIKey of benzyl 2-[1-[[[3-[(3S)-1-(dimethylamino)-4-methylpentan-3-yl]phenoxy]carbonylamino]methyl]cyclohexyl]acetate?
The InChIKey is BEZWXPZUWQWYJI-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H44N2O4/c1-24(2)28(16-19-33(3)4)26-14-11-15-27(20-26)37-30(35)32-23-31(17-9-6-10-18-31)21-29(34)36-22-25-12-7-5-8-13-25/h5,7-8,11-15,20,24,28H,6,9-10,16-19,21-23H2,1-4H3,(H,32,35)/t28-/m0/s1.
What are the key properties of benzyl 2-[1-[[[3-[(3S)-1-(dimethylamino)-4-methylpentan-3-yl]phenoxy]carbonylamino]methyl]cyclohexyl]acetate?
benzyl 2-[1-[[[3-[(3S)-1-(dimethylamino)-4-methylpentan-3-yl]phenoxy]carbonylamino]methyl]cyclohexyl]acetate has a molecular weight of 508.70 g/mol, XLogP of 6.55, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[1-[[[3-[(3S)-1-(dimethylamino)-4-methylpentan-3-yl]phenoxy]carbonylamino]methyl]cyclohexyl]acetate is sourced from PubChem (CID 89253326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).