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

C24H40N2O3 — CID 53493700

IUPAC[(1R,2R)-2-[(dimethylamino)methyl]cycloheptyl] N-(2-heptoxyphenyl)carbamate
SMILESCCCCCCCOc1ccccc1NC(=O)O[C@@H]1CCCCC[C@@H]1CN(C)C
InChIInChI=1S/C24H40N2O3/c1-4-5-6-7-13-18-28-23-17-12-11-15-21(23)25-24(27)29-22-16-10-8-9-14-20(22)19-26(2)3/h11-12,15,17,20,22H,4-10,13-14,16,18-19H2,1-3H3,(H,25,27)/t20-,22-/m1/s1
InChIKeyIPQHBKLLJZAXIR-IFMALSPDSA-N
MW404.60 g/mol
LogP6.09
Rot. Bonds11

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

[(1R,2R)-2-[(dimethylamino)methyl]cycloheptyl] N-(2-heptoxyphenyl)carbamate (PubChem CID 53493700) has the molecular formula C24H40N2O3 and a molecular weight of 404.60 g/mol. Its IUPAC name is [(1R,2R)-2-[(dimethylamino)methyl]cycloheptyl] N-(2-heptoxyphenyl)carbamate.

Molecular Properties

Compound Name[(1R,2R)-2-[(dimethylamino)methyl]cycloheptyl] N-(2-heptoxyphenyl)carbamate
PubChem CID53493700
Molecular FormulaC24H40N2O3
Molecular Weight404.60 g/mol
Exact Mass404.30
IUPAC Name[(1R,2R)-2-[(dimethylamino)methyl]cycloheptyl] N-(2-heptoxyphenyl)carbamate
SMILESCCCCCCCOc1ccccc1NC(=O)O[C@@H]1CCCCC[C@@H]1CN(C)C
InChIInChI=1S/C24H40N2O3/c1-4-5-6-7-13-18-28-23-17-12-11-15-21(23)25-24(27)29-22-16-10-8-9-14-20(22)19-26(2)3/h11-12,15,17,20,22H,4-10,13-14,16,18-19H2,1-3H3,(H,25,27)/t20-,22-/m1/s1
InChIKeyIPQHBKLLJZAXIR-IFMALSPDSA-N
XLogP6.09
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.60
LogP ≤ 56.09
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
[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 [(1R,2R)-2-[(dimethylamino)methyl]cycloheptyl] N-(2-heptoxyphenyl)carbamate?
The IUPAC name of [(1R,2R)-2-[(dimethylamino)methyl]cycloheptyl] N-(2-heptoxyphenyl)carbamate (CID 53493700) is [(1R,2R)-2-[(dimethylamino)methyl]cycloheptyl] N-(2-heptoxyphenyl)carbamate.
What is the SMILES notation for [(1R,2R)-2-[(dimethylamino)methyl]cycloheptyl] N-(2-heptoxyphenyl)carbamate?
The canonical SMILES for [(1R,2R)-2-[(dimethylamino)methyl]cycloheptyl] N-(2-heptoxyphenyl)carbamate is CCCCCCCOc1ccccc1NC(=O)O[C@@H]1CCCCC[C@@H]1CN(C)C.
What is the InChIKey of [(1R,2R)-2-[(dimethylamino)methyl]cycloheptyl] N-(2-heptoxyphenyl)carbamate?
The InChIKey is IPQHBKLLJZAXIR-IFMALSPDSA-N. The full InChI is InChI=1S/C24H40N2O3/c1-4-5-6-7-13-18-28-23-17-12-11-15-21(23)25-24(27)29-22-16-10-8-9-14-20(22)19-26(2)3/h11-12,15,17,20,22H,4-10,13-14,16,18-19H2,1-3H3,(H,25,27)/t20-,22-/m1/s1.
What are the key properties of [(1R,2R)-2-[(dimethylamino)methyl]cycloheptyl] N-(2-heptoxyphenyl)carbamate?
[(1R,2R)-2-[(dimethylamino)methyl]cycloheptyl] N-(2-heptoxyphenyl)carbamate has a molecular weight of 404.60 g/mol, XLogP of 6.09, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-[(dimethylamino)methyl]cycloheptyl] N-(2-heptoxyphenyl)carbamate is sourced from PubChem (CID 53493700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).