2-[(2-methylphenyl)carbamoyloxy]ethyl-[2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium

C22H35N2O3+ — CID 7372730

IUPAC2-[(2-methylphenyl)carbamoyloxy]ethyl-[2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium
SMILESCc1ccccc1NC(=O)OCC[NH2+]CCO[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)/p+1/t17-,19-,22+/m0/s1
InChIKeySIOIWEQKZLISIA-LQBOVUBWSA-O
MW375.53 g/mol
LogP3.34
Rot. Bonds8

About 2-[(2-methylphenyl)carbamoyloxy]ethyl-[2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium

2-[(2-methylphenyl)carbamoyloxy]ethyl-[2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium (PubChem CID 7372730) has the molecular formula C22H35N2O3+ and a molecular weight of 375.53 g/mol. Its IUPAC name is 2-[(2-methylphenyl)carbamoyloxy]ethyl-[2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium.

Molecular Properties

Compound Name2-[(2-methylphenyl)carbamoyloxy]ethyl-[2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium
PubChem CID7372730
Molecular FormulaC22H35N2O3+
Molecular Weight375.53 g/mol
Exact Mass375.26
IUPAC Name2-[(2-methylphenyl)carbamoyloxy]ethyl-[2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium
SMILESCc1ccccc1NC(=O)OCC[NH2+]CCO[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)/p+1/t17-,19-,22+/m0/s1
InChIKeySIOIWEQKZLISIA-LQBOVUBWSA-O
XLogP3.34
TPSA64.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.53
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethylamino]ethyl N-(2-methylphenyl)carbamate
CID 23328259
[(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
N'-[2-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]ethane-1,2-diamine
CID 19915932
2-(4-bromophenoxy)ethyl N-(2-methylphenyl)carbamate
CID 71384219
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-phenylpropanoate
CID 2832696
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) N-(4-fluorophenyl)carbamate
CID 43835256

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenyl)carbamoyloxy]ethyl-[2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium?
The IUPAC name of 2-[(2-methylphenyl)carbamoyloxy]ethyl-[2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium (CID 7372730) is 2-[(2-methylphenyl)carbamoyloxy]ethyl-[2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium.
What is the SMILES notation for 2-[(2-methylphenyl)carbamoyloxy]ethyl-[2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium?
The canonical SMILES for 2-[(2-methylphenyl)carbamoyloxy]ethyl-[2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium is Cc1ccccc1NC(=O)OCC[NH2+]CCO[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C.
What is the InChIKey of 2-[(2-methylphenyl)carbamoyloxy]ethyl-[2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium?
The InChIKey is SIOIWEQKZLISIA-LQBOVUBWSA-O. 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)/p+1/t17-,19-,22+/m0/s1.
What are the key properties of 2-[(2-methylphenyl)carbamoyloxy]ethyl-[2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium?
2-[(2-methylphenyl)carbamoyloxy]ethyl-[2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium has a molecular weight of 375.53 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)carbamoyloxy]ethyl-[2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium is sourced from PubChem (CID 7372730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).