N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-methylpropyl]-N-methylacetamide

C21H26N2O — CID 610404

IUPACN-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-methylpropyl]-N-methylacetamide
SMILESCC(=O)N(C)CC(C)CN1c2ccccc2CCc2ccccc21
InChIInChI=1S/C21H26N2O/c1-16(14-22(3)17(2)24)15-23-20-10-6-4-8-18(20)12-13-19-9-5-7-11-21(19)23/h4-11,16H,12-15H2,1-3H3
InChIKeyKPHDFLQIXJEYFN-UHFFFAOYSA-N
MW322.45 g/mol
LogP4.04
Rot. Bonds4

About N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-methylpropyl]-N-methylacetamide

N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-methylpropyl]-N-methylacetamide (PubChem CID 610404) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-methylpropyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-methylpropyl]-N-methylacetamide
PubChem CID610404
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC NameN-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-methylpropyl]-N-methylacetamide
SMILESCC(=O)N(C)CC(C)CN1c2ccccc2CCc2ccccc21
InChIInChI=1S/C21H26N2O/c1-16(14-22(3)17(2)24)15-23-20-10-6-4-8-18(20)12-13-19-9-5-7-11-21(19)23/h4-11,16H,12-15H2,1-3H3
InChIKeyKPHDFLQIXJEYFN-UHFFFAOYSA-N
XLogP4.04
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(Z)-but-2-enedioic acid;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine
CID 5282318
3-(2-ethylsulfanyl-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine
CID 163835623
1-[(2S)-2-hydroxypropyl]-3,4-dihydroquinolin-2-one
CID 103935304
2-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)piperazin-1-yl]ethanol;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine
CID 174711230
2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)acetyl chloride
CID 4641379
4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-methylpropyl]piperazine-1-carbonitrile
CID 154194875
(2S)-2-[methyl-[4-(2-oxo-3,4-dihydroquinolin-1-yl)butanoyl]amino]propanoic acid
CID 125419117
2-acetamido-3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoic acid
CID 64583291
(2R,3R)-2,3-dihydroxybutanedioic acid;bis((2R)-N,N,2-trimethyl-3-phenothiazin-10-ylpropan-1-amine)
CID 91827206
1-(2,3-dihydroindol-1-yl)-2-[2-hydroxypropyl(methyl)amino]ethanone
CID 55061280
(2R)-2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propanoic acid
CID 8548710
1-(3-oxopentan-2-yl)-3,4-dihydroquinolin-2-one
CID 64865861

Frequently Asked Questions

What is the IUPAC name of N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-methylpropyl]-N-methylacetamide?
The IUPAC name of N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-methylpropyl]-N-methylacetamide (CID 610404) is N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-methylpropyl]-N-methylacetamide.
What is the SMILES notation for N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-methylpropyl]-N-methylacetamide?
The canonical SMILES for N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-methylpropyl]-N-methylacetamide is CC(=O)N(C)CC(C)CN1c2ccccc2CCc2ccccc21.
What is the InChIKey of N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-methylpropyl]-N-methylacetamide?
The InChIKey is KPHDFLQIXJEYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O/c1-16(14-22(3)17(2)24)15-23-20-10-6-4-8-18(20)12-13-19-9-5-7-11-21(19)23/h4-11,16H,12-15H2,1-3H3.
What are the key properties of N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-methylpropyl]-N-methylacetamide?
N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-methylpropyl]-N-methylacetamide has a molecular weight of 322.45 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-methylpropyl]-N-methylacetamide is sourced from PubChem (CID 610404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).