3-[[(5S)-9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]-N,2,2-trimethylpropanamide

C16H23ClN2O2 — CID 99821738

IUPAC3-[[(5S)-9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]-N,2,2-trimethylpropanamide
SMILESCNC(=O)C(C)(C)CN[C@H]1CCCOc2c(Cl)cccc21
InChIInChI=1S/C16H23ClN2O2/c1-16(2,15(20)18-3)10-19-13-8-5-9-21-14-11(13)6-4-7-12(14)17/h4,6-7,13,19H,5,8-10H2,1-3H3,(H,18,20)/t13-/m0/s1
InChIKeyMBTSJMDRIZVIGD-ZDUSSCGKSA-N
MW310.82 g/mol
LogP2.92
Rot. Bonds4

About 3-[[(5S)-9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]-N,2,2-trimethylpropanamide

3-[[(5S)-9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]-N,2,2-trimethylpropanamide (PubChem CID 99821738) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.82 g/mol. Its IUPAC name is 3-[[(5S)-9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]-N,2,2-trimethylpropanamide.

Molecular Properties

Compound Name3-[[(5S)-9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]-N,2,2-trimethylpropanamide
PubChem CID99821738
Molecular FormulaC16H23ClN2O2
Molecular Weight310.82 g/mol
Exact Mass310.14
IUPAC Name3-[[(5S)-9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]-N,2,2-trimethylpropanamide
SMILESCNC(=O)C(C)(C)CN[C@H]1CCCOc2c(Cl)cccc21
InChIInChI=1S/C16H23ClN2O2/c1-16(2,15(20)18-3)10-19-13-8-5-9-21-14-11(13)6-4-7-12(14)17/h4,6-7,13,19H,5,8-10H2,1-3H3,(H,18,20)/t13-/m0/s1
InChIKeyMBTSJMDRIZVIGD-ZDUSSCGKSA-N
XLogP2.92
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.82
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[(5S)-9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]-N,2,2-trimethylpropanamide with MolForge

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Related Compounds

N,2,2-trimethyl-3-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)propanamide
CID 103096687
N-(2-methoxy-2-methylpropyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 115728667
3-(2,3-dihydro-1-benzothiophen-3-ylamino)-N,2,2-trimethylpropanamide
CID 113424278
2-ethyl-2-[[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]methyl]butan-1-ol
CID 103904602
9-methyl-N-[(2-methylphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 60912773
3-[(3-amino-2,3-dihydro-1H-inden-1-yl)amino]-N,2,2-trimethylpropanamide
CID 106275626
3-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]propanoic acid
CID 43774861
9-chloro-N-[(3-pyridin-4-yl-1H-pyrazol-5-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 166269163
N-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-(methylamino)propanamide
CID 119746250
N-[2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]ethyl]acetamide
CID 43770391
3-[(5-amino-2,3-dihydro-1H-inden-1-yl)amino]-N,2,2-trimethylpropanamide
CID 106275433
N-[(5R)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide
CID 95271671

Frequently Asked Questions

What is the IUPAC name of 3-[[(5S)-9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]-N,2,2-trimethylpropanamide?
The IUPAC name of 3-[[(5S)-9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]-N,2,2-trimethylpropanamide (CID 99821738) is 3-[[(5S)-9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]-N,2,2-trimethylpropanamide.
What is the SMILES notation for 3-[[(5S)-9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]-N,2,2-trimethylpropanamide?
The canonical SMILES for 3-[[(5S)-9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]-N,2,2-trimethylpropanamide is CNC(=O)C(C)(C)CN[C@H]1CCCOc2c(Cl)cccc21.
What is the InChIKey of 3-[[(5S)-9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]-N,2,2-trimethylpropanamide?
The InChIKey is MBTSJMDRIZVIGD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c1-16(2,15(20)18-3)10-19-13-8-5-9-21-14-11(13)6-4-7-12(14)17/h4,6-7,13,19H,5,8-10H2,1-3H3,(H,18,20)/t13-/m0/s1.
What are the key properties of 3-[[(5S)-9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]-N,2,2-trimethylpropanamide?
3-[[(5S)-9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]-N,2,2-trimethylpropanamide has a molecular weight of 310.82 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5S)-9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]-N,2,2-trimethylpropanamide is sourced from PubChem (CID 99821738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).