acetic acid;[2-methyl-1-[(1-methylcyclohexyl)methylcarbamoyloxy]propyl] benzoate

C22H33NO6 — CID 66584300

IUPACacetic acid;[2-methyl-1-[(1-methylcyclohexyl)methylcarbamoyloxy]propyl] benzoate
SMILESCC(=O)O.CC(C)C(OC(=O)NCC1(C)CCCCC1)OC(=O)c1ccccc1
InChIInChI=1S/C20H29NO4.C2H4O2/c1-15(2)18(24-17(22)16-10-6-4-7-11-16)25-19(23)21-14-20(3)12-8-5-9-13-20;1-2(3)4/h4,6-7,10-11,15,18H,5,8-9,12-14H2,1-3H3,(H,21,23);1H3,(H,3,4)
InChIKeyPJWUKBCESXKIJL-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.61
Rot. Bonds6

About acetic acid;[2-methyl-1-[(1-methylcyclohexyl)methylcarbamoyloxy]propyl] benzoate

acetic acid;[2-methyl-1-[(1-methylcyclohexyl)methylcarbamoyloxy]propyl] benzoate (PubChem CID 66584300) has the molecular formula C22H33NO6 and a molecular weight of 407.51 g/mol. Its IUPAC name is acetic acid;[2-methyl-1-[(1-methylcyclohexyl)methylcarbamoyloxy]propyl] benzoate.

Molecular Properties

Compound Nameacetic acid;[2-methyl-1-[(1-methylcyclohexyl)methylcarbamoyloxy]propyl] benzoate
PubChem CID66584300
Molecular FormulaC22H33NO6
Molecular Weight407.51 g/mol
Exact Mass407.23
IUPAC Nameacetic acid;[2-methyl-1-[(1-methylcyclohexyl)methylcarbamoyloxy]propyl] benzoate
SMILESCC(=O)O.CC(C)C(OC(=O)NCC1(C)CCCCC1)OC(=O)c1ccccc1
InChIInChI=1S/C20H29NO4.C2H4O2/c1-15(2)18(24-17(22)16-10-6-4-7-11-16)25-19(23)21-14-20(3)12-8-5-9-13-20;1-2(3)4/h4,6-7,10-11,15,18H,5,8-9,12-14H2,1-3H3,(H,21,23);1H3,(H,3,4)
InChIKeyPJWUKBCESXKIJL-UHFFFAOYSA-N
XLogP4.61
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[1-[[(1-benzoyloxy-2-methylpropoxy)carbonylamino]methyl]cyclohexyl]acetic acid
CID 11959210
acetic acid;[1-[carbonofluoridoyl-[(1-methylcyclohexyl)methyl]carbamoyl]oxy-2-methylpropyl] benzoate
CID 87814124
propan-2-yl N-[(1-methylcyclopentyl)methyl]carbamate
CID 116656090
(2R)-2-[(1-benzoyloxy-2-methylpropoxy)carbonylamino]-3-hydroxypropanoic acid
CID 24798225
4-(1-benzoyloxy-2-methylpropoxy)-4-oxobut-2-enoic acid
CID 123762237
2-[1-[[1-(2-oxo-2-phenylacetyl)oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid
CID 10271751
2-[1-[[[1-(2-amino-2-methylpropanoyl)oxy-2-methylpropoxy]carbonylamino]methyl]cyclohexyl]acetic acid
CID 11959209
2-anilino-N-[(1-methylcyclohexyl)methyl]acetamide
CID 103813000
2-[1-[[(2-benzoyloxy-2-phenylethoxy)carbonylamino]methyl]cyclohexyl]acetic acid
CID 22340972
3-amino-N-[(1-methylcyclohexyl)methyl]benzamide
CID 103813013
(2S)-2-amino-N-[(1-methylcyclobutyl)methyl]-3-phenylpropanamide
CID 103797671
1-(2-methyl-1-azaspiro[4.5]decan-1-yl)propan-2-yl benzoate
CID 134098309

Frequently Asked Questions

What is the IUPAC name of acetic acid;[2-methyl-1-[(1-methylcyclohexyl)methylcarbamoyloxy]propyl] benzoate?
The IUPAC name of acetic acid;[2-methyl-1-[(1-methylcyclohexyl)methylcarbamoyloxy]propyl] benzoate (CID 66584300) is acetic acid;[2-methyl-1-[(1-methylcyclohexyl)methylcarbamoyloxy]propyl] benzoate.
What is the SMILES notation for acetic acid;[2-methyl-1-[(1-methylcyclohexyl)methylcarbamoyloxy]propyl] benzoate?
The canonical SMILES for acetic acid;[2-methyl-1-[(1-methylcyclohexyl)methylcarbamoyloxy]propyl] benzoate is CC(=O)O.CC(C)C(OC(=O)NCC1(C)CCCCC1)OC(=O)c1ccccc1.
What is the InChIKey of acetic acid;[2-methyl-1-[(1-methylcyclohexyl)methylcarbamoyloxy]propyl] benzoate?
The InChIKey is PJWUKBCESXKIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4.C2H4O2/c1-15(2)18(24-17(22)16-10-6-4-7-11-16)25-19(23)21-14-20(3)12-8-5-9-13-20;1-2(3)4/h4,6-7,10-11,15,18H,5,8-9,12-14H2,1-3H3,(H,21,23);1H3,(H,3,4).
What are the key properties of acetic acid;[2-methyl-1-[(1-methylcyclohexyl)methylcarbamoyloxy]propyl] benzoate?
acetic acid;[2-methyl-1-[(1-methylcyclohexyl)methylcarbamoyloxy]propyl] benzoate has a molecular weight of 407.51 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[2-methyl-1-[(1-methylcyclohexyl)methylcarbamoyloxy]propyl] benzoate is sourced from PubChem (CID 66584300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).