N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide

C15H21NO2 — CID 110478605

IUPACN-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide
SMILESCCCC(=O)NC1CCCOc2c(C)cccc21
InChIInChI=1S/C15H21NO2/c1-3-6-14(17)16-13-9-5-10-18-15-11(2)7-4-8-12(13)15/h4,7-8,13H,3,5-6,9-10H2,1-2H3,(H,16,17)
InChIKeyCUAVKCUAIPZIQQ-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.13
Rot. Bonds3

About N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide

N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide (PubChem CID 110478605) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide.

Molecular Properties

Compound NameN-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide
PubChem CID110478605
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC NameN-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide
SMILESCCCC(=O)NC1CCCOc2c(C)cccc21
InChIInChI=1S/C15H21NO2/c1-3-6-14(17)16-13-9-5-10-18-15-11(2)7-4-8-12(13)15/h4,7-8,13H,3,5-6,9-10H2,1-2H3,(H,16,17)
InChIKeyCUAVKCUAIPZIQQ-UHFFFAOYSA-N
XLogP3.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]propanoic acid
CID 43774861
N-butyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43759380
N-[2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]ethyl]acetamide
CID 43770391
N-(2-methylpropyl)-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]acetamide
CID 115920147
(2R)-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butan-1-ol
CID 103922465
3-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butanamide
CID 115867765
methyl (2S)-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]propanoate
CID 43786783
N'-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethane-1,2-diamine
CID 60888767
N-(cyclopentylmethyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43775582
3-ethyl-1-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]pentan-2-ol
CID 103783046
2-ethyl-2-[[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]methyl]butan-1-ol
CID 103904602
N-methyl-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]ethanesulfonamide
CID 102676080

Frequently Asked Questions

What is the IUPAC name of N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide?
The IUPAC name of N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide (CID 110478605) is N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide.
What is the SMILES notation for N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide?
The canonical SMILES for N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide is CCCC(=O)NC1CCCOc2c(C)cccc21.
What is the InChIKey of N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide?
The InChIKey is CUAVKCUAIPZIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-3-6-14(17)16-13-9-5-10-18-15-11(2)7-4-8-12(13)15/h4,7-8,13H,3,5-6,9-10H2,1-2H3,(H,16,17).
What are the key properties of N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide?
N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide has a molecular weight of 247.34 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide is sourced from PubChem (CID 110478605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).