benzyl N-methyl-N-[(2-methyl-3-oxo-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-7-yl)methyl]carbamate

C21H28N2O3 — CID 11111074

IUPACbenzyl N-methyl-N-[(2-methyl-3-oxo-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-7-yl)methyl]carbamate
SMILESCN1CC2CCC(CN(C)C(=O)OCc3ccccc3)=CC2CCC1=O
InChIInChI=1S/C21H28N2O3/c1-22-14-19-9-8-17(12-18(19)10-11-20(22)24)13-23(2)21(25)26-15-16-6-4-3-5-7-16/h3-7,12,18-19H,8-11,13-15H2,1-2H3
InChIKeyHNXLUTHFLVWSQJ-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.46
Rot. Bonds4

About benzyl N-methyl-N-[(2-methyl-3-oxo-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-7-yl)methyl]carbamate

benzyl N-methyl-N-[(2-methyl-3-oxo-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-7-yl)methyl]carbamate (PubChem CID 11111074) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is benzyl N-methyl-N-[(2-methyl-3-oxo-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-7-yl)methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-methyl-N-[(2-methyl-3-oxo-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-7-yl)methyl]carbamate
PubChem CID11111074
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Namebenzyl N-methyl-N-[(2-methyl-3-oxo-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-7-yl)methyl]carbamate
SMILESCN1CC2CCC(CN(C)C(=O)OCc3ccccc3)=CC2CCC1=O
InChIInChI=1S/C21H28N2O3/c1-22-14-19-9-8-17(12-18(19)10-11-20(22)24)13-23(2)21(25)26-15-16-6-4-3-5-7-16/h3-7,12,18-19H,8-11,13-15H2,1-2H3
InChIKeyHNXLUTHFLVWSQJ-UHFFFAOYSA-N
XLogP3.46
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-methyl-N-[(2-methyl-3-oxo-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-7-yl)methyl]carbamate?
The IUPAC name of benzyl N-methyl-N-[(2-methyl-3-oxo-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-7-yl)methyl]carbamate (CID 11111074) is benzyl N-methyl-N-[(2-methyl-3-oxo-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-7-yl)methyl]carbamate.
What is the SMILES notation for benzyl N-methyl-N-[(2-methyl-3-oxo-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-7-yl)methyl]carbamate?
The canonical SMILES for benzyl N-methyl-N-[(2-methyl-3-oxo-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-7-yl)methyl]carbamate is CN1CC2CCC(CN(C)C(=O)OCc3ccccc3)=CC2CCC1=O.
What is the InChIKey of benzyl N-methyl-N-[(2-methyl-3-oxo-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-7-yl)methyl]carbamate?
The InChIKey is HNXLUTHFLVWSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-22-14-19-9-8-17(12-18(19)10-11-20(22)24)13-23(2)21(25)26-15-16-6-4-3-5-7-16/h3-7,12,18-19H,8-11,13-15H2,1-2H3.
What are the key properties of benzyl N-methyl-N-[(2-methyl-3-oxo-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-7-yl)methyl]carbamate?
benzyl N-methyl-N-[(2-methyl-3-oxo-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-7-yl)methyl]carbamate has a molecular weight of 356.47 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-methyl-N-[(2-methyl-3-oxo-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-7-yl)methyl]carbamate is sourced from PubChem (CID 11111074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).