2-[2-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethylamino]ethyl N-(2-methylphenyl)carbamate

C22H34N2O3 — CID 23328259

IUPAC2-[2-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethylamino]ethyl N-(2-methylphenyl)carbamate
SMILESCc1ccccc1NC(=O)OCCNCCO[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C22H34N2O3/c1-16-7-5-6-8-18(16)24-20(25)27-14-12-23-11-13-26-19-15-17-9-10-22(19,4)21(17,2)3/h5-8,17,19,23H,9-15H2,1-4H3,(H,24,25)/t17-,19-,22-/m1/s1
InChIKeySIOIWEQKZLISIA-SFGWALBWSA-N
MW374.53 g/mol
LogP4.36
Rot. Bonds8

About 2-[2-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethylamino]ethyl N-(2-methylphenyl)carbamate

2-[2-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethylamino]ethyl N-(2-methylphenyl)carbamate (PubChem CID 23328259) has the molecular formula C22H34N2O3 and a molecular weight of 374.53 g/mol. Its IUPAC name is 2-[2-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethylamino]ethyl N-(2-methylphenyl)carbamate.

Molecular Properties

Compound Name2-[2-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethylamino]ethyl N-(2-methylphenyl)carbamate
PubChem CID23328259
Molecular FormulaC22H34N2O3
Molecular Weight374.53 g/mol
Exact Mass374.26
IUPAC Name2-[2-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethylamino]ethyl N-(2-methylphenyl)carbamate
SMILESCc1ccccc1NC(=O)OCCNCCO[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C22H34N2O3/c1-16-7-5-6-8-18(16)24-20(25)27-14-12-23-11-13-26-19-15-17-9-10-22(19,4)21(17,2)3/h5-8,17,19,23H,9-15H2,1-4H3,(H,24,25)/t17-,19-,22-/m1/s1
InChIKeySIOIWEQKZLISIA-SFGWALBWSA-N
XLogP4.36
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-methylphenyl)carbamoyloxy]ethyl-[2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium
CID 7372730
N'-[2-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]ethane-1,2-diamine
CID 19915932
[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[cyclohexyl-[(2-methylphenyl)carbamoyl]amino]acetate
CID 23328262
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-[cyclohexyl-[(2-methylphenyl)carbamoyl]amino]acetate
CID 3705730
2-fluoroethyl N-(2-methylphenyl)carbamate
CID 86208928
2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]benzoic acid
CID 3664892
[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-phenylpropanoate
CID 102316654
N-[4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]butyl]prop-2-enamide
CID 70448330
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenylbutanoate
CID 15524551
2-[[2-(2-methylanilino)-2-oxoethyl]amino]ethyl carbamate
CID 83209981
[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] N-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]carbamate
CID 10453143
2-(4-bromophenoxy)ethyl N-(2-methylphenyl)carbamate
CID 71384219

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethylamino]ethyl N-(2-methylphenyl)carbamate?
The IUPAC name of 2-[2-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethylamino]ethyl N-(2-methylphenyl)carbamate (CID 23328259) is 2-[2-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethylamino]ethyl N-(2-methylphenyl)carbamate.
What is the SMILES notation for 2-[2-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethylamino]ethyl N-(2-methylphenyl)carbamate?
The canonical SMILES for 2-[2-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethylamino]ethyl N-(2-methylphenyl)carbamate is Cc1ccccc1NC(=O)OCCNCCO[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C.
What is the InChIKey of 2-[2-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethylamino]ethyl N-(2-methylphenyl)carbamate?
The InChIKey is SIOIWEQKZLISIA-SFGWALBWSA-N. The full InChI is InChI=1S/C22H34N2O3/c1-16-7-5-6-8-18(16)24-20(25)27-14-12-23-11-13-26-19-15-17-9-10-22(19,4)21(17,2)3/h5-8,17,19,23H,9-15H2,1-4H3,(H,24,25)/t17-,19-,22-/m1/s1.
What are the key properties of 2-[2-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethylamino]ethyl N-(2-methylphenyl)carbamate?
2-[2-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethylamino]ethyl N-(2-methylphenyl)carbamate has a molecular weight of 374.53 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethylamino]ethyl N-(2-methylphenyl)carbamate is sourced from PubChem (CID 23328259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).