[(1S,2R)-2-[(dimethylamino)methyl]cycloheptyl] N-(2-octoxyphenyl)carbamate

C25H42N2O3 — CID 53493555

IUPAC[(1S,2R)-2-[(dimethylamino)methyl]cycloheptyl] N-(2-octoxyphenyl)carbamate
SMILESCCCCCCCCOc1ccccc1NC(=O)O[C@H]1CCCCC[C@@H]1CN(C)C
InChIInChI=1S/C25H42N2O3/c1-4-5-6-7-8-14-19-29-24-18-13-12-16-22(24)26-25(28)30-23-17-11-9-10-15-21(23)20-27(2)3/h12-13,16,18,21,23H,4-11,14-15,17,19-20H2,1-3H3,(H,26,28)/t21-,23+/m1/s1
InChIKeySUWIWKNYWHPVRH-GGAORHGYSA-N
MW418.62 g/mol
LogP6.48
Rot. Bonds12

About [(1S,2R)-2-[(dimethylamino)methyl]cycloheptyl] N-(2-octoxyphenyl)carbamate

[(1S,2R)-2-[(dimethylamino)methyl]cycloheptyl] N-(2-octoxyphenyl)carbamate (PubChem CID 53493555) has the molecular formula C25H42N2O3 and a molecular weight of 418.62 g/mol. Its IUPAC name is [(1S,2R)-2-[(dimethylamino)methyl]cycloheptyl] N-(2-octoxyphenyl)carbamate.

Molecular Properties

Compound Name[(1S,2R)-2-[(dimethylamino)methyl]cycloheptyl] N-(2-octoxyphenyl)carbamate
PubChem CID53493555
Molecular FormulaC25H42N2O3
Molecular Weight418.62 g/mol
Exact Mass418.32
IUPAC Name[(1S,2R)-2-[(dimethylamino)methyl]cycloheptyl] N-(2-octoxyphenyl)carbamate
SMILESCCCCCCCCOc1ccccc1NC(=O)O[C@H]1CCCCC[C@@H]1CN(C)C
InChIInChI=1S/C25H42N2O3/c1-4-5-6-7-8-14-19-29-24-18-13-12-16-22(24)26-25(28)30-23-17-11-9-10-15-21(23)20-27(2)3/h12-13,16,18,21,23H,4-11,14-15,17,19-20H2,1-3H3,(H,26,28)/t21-,23+/m1/s1
InChIKeySUWIWKNYWHPVRH-GGAORHGYSA-N
XLogP6.48
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 56.48
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

[(1R,2R)-2-[(dimethylamino)methyl]cycloheptyl] N-(2-heptoxyphenyl)carbamate
CID 53493700
[2-[(dimethylamino)methyl]cyclohexyl] N-(2-heptoxyphenyl)carbamate
CID 23277001
[(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
2-(azepan-1-yl)ethyl N-(2-pentoxyphenyl)carbamate;hydrochloride
CID 138400224
2-(1-decylpiperidin-1-ium-1-yl)ethyl N-(2-heptoxyphenyl)carbamate
CID 3052817
[(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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[(dimethylamino)methyl]cycloheptyl] N-(2-octoxyphenyl)carbamate?
The IUPAC name of [(1S,2R)-2-[(dimethylamino)methyl]cycloheptyl] N-(2-octoxyphenyl)carbamate (CID 53493555) is [(1S,2R)-2-[(dimethylamino)methyl]cycloheptyl] N-(2-octoxyphenyl)carbamate.
What is the SMILES notation for [(1S,2R)-2-[(dimethylamino)methyl]cycloheptyl] N-(2-octoxyphenyl)carbamate?
The canonical SMILES for [(1S,2R)-2-[(dimethylamino)methyl]cycloheptyl] N-(2-octoxyphenyl)carbamate is CCCCCCCCOc1ccccc1NC(=O)O[C@H]1CCCCC[C@@H]1CN(C)C.
What is the InChIKey of [(1S,2R)-2-[(dimethylamino)methyl]cycloheptyl] N-(2-octoxyphenyl)carbamate?
The InChIKey is SUWIWKNYWHPVRH-GGAORHGYSA-N. The full InChI is InChI=1S/C25H42N2O3/c1-4-5-6-7-8-14-19-29-24-18-13-12-16-22(24)26-25(28)30-23-17-11-9-10-15-21(23)20-27(2)3/h12-13,16,18,21,23H,4-11,14-15,17,19-20H2,1-3H3,(H,26,28)/t21-,23+/m1/s1.
What are the key properties of [(1S,2R)-2-[(dimethylamino)methyl]cycloheptyl] N-(2-octoxyphenyl)carbamate?
[(1S,2R)-2-[(dimethylamino)methyl]cycloheptyl] N-(2-octoxyphenyl)carbamate has a molecular weight of 418.62 g/mol, XLogP of 6.48, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-[(dimethylamino)methyl]cycloheptyl] N-(2-octoxyphenyl)carbamate is sourced from PubChem (CID 53493555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).