3-amino-2-methyl-3-phenyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide

C20H24N2O2 — CID 119761013

IUPAC3-amino-2-methyl-3-phenyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide
SMILESCC(C(=O)NC1CCCOc2ccccc21)C(N)c1ccccc1
InChIInChI=1S/C20H24N2O2/c1-14(19(21)15-8-3-2-4-9-15)20(23)22-17-11-7-13-24-18-12-6-5-10-16(17)18/h2-6,8-10,12,14,17,19H,7,11,13,21H2,1H3,(H,22,23)
InChIKeyVQHNQAGAHQNVES-UHFFFAOYSA-N
MW324.42 g/mol
LogP3.35
Rot. Bonds4

About 3-amino-2-methyl-3-phenyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide

3-amino-2-methyl-3-phenyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide (PubChem CID 119761013) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 3-amino-2-methyl-3-phenyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide.

Molecular Properties

Compound Name3-amino-2-methyl-3-phenyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide
PubChem CID119761013
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name3-amino-2-methyl-3-phenyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide
SMILESCC(C(=O)NC1CCCOc2ccccc21)C(N)c1ccccc1
InChIInChI=1S/C20H24N2O2/c1-14(19(21)15-8-3-2-4-9-15)20(23)22-17-11-7-13-24-18-12-6-5-10-16(17)18/h2-6,8-10,12,14,17,19H,7,11,13,21H2,1H3,(H,22,23)
InChIKeyVQHNQAGAHQNVES-UHFFFAOYSA-N
XLogP3.35
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-2-phenyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide;hydrochloride
CID 119310398
3-amino-N-(6-bromo-3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-phenylpropanamide
CID 119042645
(2S,3R)-3-amino-N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-2-methyl-3-phenylpropanamide
CID 124863977
(2S)-2-methylsulfanyl-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
CID 95280877
(2R)-2-methylsulfanyl-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
CID 95280878
(2R)-2-amino-N-(3,4-dihydro-2H-chromen-4-yl)-2-phenylacetamide
CID 61180627
(2S)-2-methyl-3-[(S)-methylsulfinyl]-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
CID 125419486
2,2-dimethyl-N-[1-oxo-1-(2,3,4,5-tetrahydro-1-benzoxepin-5-ylamino)propan-2-yl]propanamide
CID 136580137
3-amino-N-(3,4-dihydro-2H-chromen-4-yl)-2-phenylpropanamide;hydrochloride
CID 119685133
2-carbamothioyl-N-(3,4-dihydro-2H-chromen-4-yl)-3-methylbutanamide
CID 62365398
(2R)-2-(2-ethoxyethoxy)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
CID 95282629
3-propan-2-yloxy-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
CID 95280912

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-3-phenyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide?
The IUPAC name of 3-amino-2-methyl-3-phenyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide (CID 119761013) is 3-amino-2-methyl-3-phenyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide.
What is the SMILES notation for 3-amino-2-methyl-3-phenyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide?
The canonical SMILES for 3-amino-2-methyl-3-phenyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide is CC(C(=O)NC1CCCOc2ccccc21)C(N)c1ccccc1.
What is the InChIKey of 3-amino-2-methyl-3-phenyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide?
The InChIKey is VQHNQAGAHQNVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-14(19(21)15-8-3-2-4-9-15)20(23)22-17-11-7-13-24-18-12-6-5-10-16(17)18/h2-6,8-10,12,14,17,19H,7,11,13,21H2,1H3,(H,22,23).
What are the key properties of 3-amino-2-methyl-3-phenyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide?
3-amino-2-methyl-3-phenyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide has a molecular weight of 324.42 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyl-3-phenyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide is sourced from PubChem (CID 119761013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).