benzyl-dimethyl-[2-oxo-2-[[(1R,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]azanium chloride

C21H33ClN2O — CID 52997660

IUPACbenzyl-dimethyl-[2-oxo-2-[[(1R,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]azanium chloride
SMILESCC1(C)[C@H]2CC[C@H](C2)C1(C)NC(=O)C[N+](C)(C)Cc1ccccc1.[Cl-]
InChIInChI=1S/C21H32N2O.ClH/c1-20(2)17-11-12-18(13-17)21(20,3)22-19(24)15-23(4,5)14-16-9-7-6-8-10-16;/h6-10,17-18H,11-15H2,1-5H3;1H/t17-,18+,21?;/m0./s1
InChIKeySJICFSMVCFZMDT-KIXFMWMNSA-N
MW364.96 g/mol
LogP0.60
Rot. Bonds5

About benzyl-dimethyl-[2-oxo-2-[[(1R,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]azanium chloride

benzyl-dimethyl-[2-oxo-2-[[(1R,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]azanium chloride (PubChem CID 52997660) has the molecular formula C21H33ClN2O and a molecular weight of 364.96 g/mol. Its IUPAC name is benzyl-dimethyl-[2-oxo-2-[[(1R,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]azanium chloride.

Molecular Properties

Compound Namebenzyl-dimethyl-[2-oxo-2-[[(1R,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]azanium chloride
PubChem CID52997660
Molecular FormulaC21H33ClN2O
Molecular Weight364.96 g/mol
Exact Mass364.23
IUPAC Namebenzyl-dimethyl-[2-oxo-2-[[(1R,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]azanium chloride
SMILESCC1(C)[C@H]2CC[C@H](C2)C1(C)NC(=O)C[N+](C)(C)Cc1ccccc1.[Cl-]
InChIInChI=1S/C21H32N2O.ClH/c1-20(2)17-11-12-18(13-17)21(20,3)22-19(24)15-23(4,5)14-16-9-7-6-8-10-16;/h6-10,17-18H,11-15H2,1-5H3;1H/t17-,18+,21?;/m0./s1
InChIKeySJICFSMVCFZMDT-KIXFMWMNSA-N
XLogP0.60
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.96
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

benzyl-dimethyl-[2-oxo-2-[(2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl]azanium
CID 3624654
2-(4-benzylpiperazin-1-yl)-N-[(1R,2R,4R)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide
CID 98113866
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(1R,2R,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide
CID 7450772
2-(4-methyl-1-oxo-[1,2,4]triazolo[4,3-a]benzimidazol-2-yl)-N-[(1S,2S,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide
CID 124909899
N-[(1S,2S,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]butanamide
CID 129405852
2-(3,6-dihydro-2H-pyridin-1-yl)-N-(2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide
CID 3231487
2-(furan-2-ylmethylamino)-N-[(1S,2R,4R)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide
CID 7450814
furan-2-ylmethyl-[2-oxo-2-[[(1S,2R,4R)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]azanium
CID 7450813
cyclohexyl-[2-oxo-2-[[(1R,2R,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]azanium
CID 7450825
2-(cyclohexylamino)-N-[(1S,2R,4R)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide
CID 7450824
cyclohexylmethyl-[2-oxo-2-[[(1R,2R,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]azanium
CID 7450784
benzyl-[2-(dodecylamino)-2-oxoethyl]-dimethylazanium
CID 7536

Frequently Asked Questions

What is the IUPAC name of benzyl-dimethyl-[2-oxo-2-[[(1R,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]azanium chloride?
The IUPAC name of benzyl-dimethyl-[2-oxo-2-[[(1R,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]azanium chloride (CID 52997660) is benzyl-dimethyl-[2-oxo-2-[[(1R,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]azanium chloride.
What is the SMILES notation for benzyl-dimethyl-[2-oxo-2-[[(1R,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]azanium chloride?
The canonical SMILES for benzyl-dimethyl-[2-oxo-2-[[(1R,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]azanium chloride is CC1(C)[C@H]2CC[C@H](C2)C1(C)NC(=O)C[N+](C)(C)Cc1ccccc1.[Cl-].
What is the InChIKey of benzyl-dimethyl-[2-oxo-2-[[(1R,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]azanium chloride?
The InChIKey is SJICFSMVCFZMDT-KIXFMWMNSA-N. The full InChI is InChI=1S/C21H32N2O.ClH/c1-20(2)17-11-12-18(13-17)21(20,3)22-19(24)15-23(4,5)14-16-9-7-6-8-10-16;/h6-10,17-18H,11-15H2,1-5H3;1H/t17-,18+,21?;/m0./s1.
What are the key properties of benzyl-dimethyl-[2-oxo-2-[[(1R,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]azanium chloride?
benzyl-dimethyl-[2-oxo-2-[[(1R,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]azanium chloride has a molecular weight of 364.96 g/mol, XLogP of 0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dimethyl-[2-oxo-2-[[(1R,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]azanium chloride is sourced from PubChem (CID 52997660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).