[2-[(dimethylamino)methyl]cyclohexyl] N-(2-heptoxyphenyl)carbamate

C23H38N2O3 — CID 23277001

IUPAC[2-[(dimethylamino)methyl]cyclohexyl] N-(2-heptoxyphenyl)carbamate
SMILESCCCCCCCOc1ccccc1NC(=O)OC1CCCCC1CN(C)C
InChIInChI=1S/C23H38N2O3/c1-4-5-6-7-12-17-27-22-16-11-9-14-20(22)24-23(26)28-21-15-10-8-13-19(21)18-25(2)3/h9,11,14,16,19,21H,4-8,10,12-13,15,17-18H2,1-3H3,(H,24,26)
InChIKeyWFBCKRURDKDICK-UHFFFAOYSA-N
MW390.57 g/mol
LogP5.70
Rot. Bonds11

About [2-[(dimethylamino)methyl]cyclohexyl] N-(2-heptoxyphenyl)carbamate

[2-[(dimethylamino)methyl]cyclohexyl] N-(2-heptoxyphenyl)carbamate (PubChem CID 23277001) has the molecular formula C23H38N2O3 and a molecular weight of 390.57 g/mol. Its IUPAC name is [2-[(dimethylamino)methyl]cyclohexyl] N-(2-heptoxyphenyl)carbamate.

Molecular Properties

Compound Name[2-[(dimethylamino)methyl]cyclohexyl] N-(2-heptoxyphenyl)carbamate
PubChem CID23277001
Molecular FormulaC23H38N2O3
Molecular Weight390.57 g/mol
Exact Mass390.29
IUPAC Name[2-[(dimethylamino)methyl]cyclohexyl] N-(2-heptoxyphenyl)carbamate
SMILESCCCCCCCOc1ccccc1NC(=O)OC1CCCCC1CN(C)C
InChIInChI=1S/C23H38N2O3/c1-4-5-6-7-12-17-27-22-16-11-9-14-20(22)24-23(26)28-21-15-10-8-13-19(21)18-25(2)3/h9,11,14,16,19,21H,4-8,10,12-13,15,17-18H2,1-3H3,(H,24,26)
InChIKeyWFBCKRURDKDICK-UHFFFAOYSA-N
XLogP5.70
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.57
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2R)-2-[(dimethylamino)methyl]cycloheptyl] N-(2-octoxyphenyl)carbamate
CID 53493555
[(1R,2R)-2-[(dimethylamino)methyl]cycloheptyl] N-(2-heptoxyphenyl)carbamate
CID 53493700
[(1R,2S)-2-[(dimethylamino)methyl]cyclohexyl] N-(2-propoxyphenyl)carbamate
CID 44724516
[2-(piperidin-1-ylmethyl)cycloheptyl] N-(2-butoxyphenyl)carbamate;hydrochloride
CID 24836161
[(2S,3S)-3-(dimethylamino)-2-bicyclo[2.2.2]octanyl] N-(2-heptoxyphenyl)carbamate;hydrochloride
CID 3054992
1-azabicyclo[2.2.2]octan-3-yl N-(2-hexoxyphenyl)carbamate
CID 3073712
[2-(piperidin-1-ylmethyl)cycloheptyl] N-(2-ethoxyphenyl)carbamate;hydrochloride
CID 24836212
[(1R,2S)-2-(pyrrolidin-1-ylmethyl)cyclohexyl] N-(3-hexoxyphenyl)carbamate
CID 11741858
N-(2-butoxyphenyl)-2-(4-heptoxyanilino)acetamide
CID 54822084
[(1S,2R,3S,4S)-3-(diethylaminomethyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] N-(2-pentoxyphenyl)carbamate
CID 10456144
[(1S,2S,3S,4S)-3-(diethylaminomethyl)-5,5-dimethyl-2-bicyclo[2.2.2]octanyl] N-(2-pentoxyphenyl)carbamate
CID 124920724
[(1S,2R,3S,4S)-3-(diethylaminomethyl)-5,5-dimethyl-2-bicyclo[2.2.2]octanyl] N-(2-pentoxyphenyl)carbamate
CID 124920725

Frequently Asked Questions

What is the IUPAC name of [2-[(dimethylamino)methyl]cyclohexyl] N-(2-heptoxyphenyl)carbamate?
The IUPAC name of [2-[(dimethylamino)methyl]cyclohexyl] N-(2-heptoxyphenyl)carbamate (CID 23277001) is [2-[(dimethylamino)methyl]cyclohexyl] N-(2-heptoxyphenyl)carbamate.
What is the SMILES notation for [2-[(dimethylamino)methyl]cyclohexyl] N-(2-heptoxyphenyl)carbamate?
The canonical SMILES for [2-[(dimethylamino)methyl]cyclohexyl] N-(2-heptoxyphenyl)carbamate is CCCCCCCOc1ccccc1NC(=O)OC1CCCCC1CN(C)C.
What is the InChIKey of [2-[(dimethylamino)methyl]cyclohexyl] N-(2-heptoxyphenyl)carbamate?
The InChIKey is WFBCKRURDKDICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O3/c1-4-5-6-7-12-17-27-22-16-11-9-14-20(22)24-23(26)28-21-15-10-8-13-19(21)18-25(2)3/h9,11,14,16,19,21H,4-8,10,12-13,15,17-18H2,1-3H3,(H,24,26).
What are the key properties of [2-[(dimethylamino)methyl]cyclohexyl] N-(2-heptoxyphenyl)carbamate?
[2-[(dimethylamino)methyl]cyclohexyl] N-(2-heptoxyphenyl)carbamate has a molecular weight of 390.57 g/mol, XLogP of 5.70, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(dimethylamino)methyl]cyclohexyl] N-(2-heptoxyphenyl)carbamate is sourced from PubChem (CID 23277001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).