N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,2-trifluoro-N-[4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butyl]acetamide

C26H31F3N2O4 — CID 87833631

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,2-trifluoro-N-[4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butyl]acetamide
SMILESCOc1ccc(CCN(CCCC(=O)c2ccc3c(c2)CCNCC3)C(=O)C(F)(F)F)cc1OC
InChIInChI=1S/C26H31F3N2O4/c1-34-23-8-5-18(16-24(23)35-2)11-15-31(25(33)26(27,28)29)14-3-4-22(32)21-7-6-19-9-12-30-13-10-20(19)17-21/h5-8,16-17,30H,3-4,9-15H2,1-2H3
InChIKeyAPFXHKYDPOXVAX-UHFFFAOYSA-N
MW492.54 g/mol
LogP3.99
Rot. Bonds10

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,2-trifluoro-N-[4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butyl]acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,2-trifluoro-N-[4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butyl]acetamide (PubChem CID 87833631) has the molecular formula C26H31F3N2O4 and a molecular weight of 492.54 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,2-trifluoro-N-[4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butyl]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,2-trifluoro-N-[4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butyl]acetamide
PubChem CID87833631
Molecular FormulaC26H31F3N2O4
Molecular Weight492.54 g/mol
Exact Mass492.22
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,2-trifluoro-N-[4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butyl]acetamide
SMILESCOc1ccc(CCN(CCCC(=O)c2ccc3c(c2)CCNCC3)C(=O)C(F)(F)F)cc1OC
InChIInChI=1S/C26H31F3N2O4/c1-34-23-8-5-18(16-24(23)35-2)11-15-31(25(33)26(27,28)29)14-3-4-22(32)21-7-6-19-9-12-30-13-10-20(19)17-21/h5-8,16-17,30H,3-4,9-15H2,1-2H3
InChIKeyAPFXHKYDPOXVAX-UHFFFAOYSA-N
XLogP3.99
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,2-trifluoro-N-[4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butyl]acetamide with MolForge

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Related Compounds

2,2,2-trifluoro-N-(furan-3-ylmethyl)-N-[4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butyl]acetamide
CID 87834074
4-(2,3-dihydro-1H-inden-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxobutanamide
CID 32735771
1-(3,4-dimethoxyphenyl)-6-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)hexane-1,6-dione
CID 56609671
3-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-1-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]propan-1-one
CID 18621016
2-(3,4-dimethoxyphenyl)ethyl-(3-hydroxypropyl)carbamic acid
CID 69147976
N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 9011514
4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one;tris(2,2,2-trifluoroacetic acid)
CID 157288671
N-ethyl-4-oxo-N-(pyridin-4-ylmethyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;2,2,2-trifluoroacetic acid
CID 21108455
1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]propan-1-one
CID 53415502
N-(3-aminopropyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpropanamide
CID 22954106
2-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)ethanone
CID 43339993
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]nonanamide
CID 4235664

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,2-trifluoro-N-[4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butyl]acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,2-trifluoro-N-[4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butyl]acetamide (CID 87833631) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,2-trifluoro-N-[4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butyl]acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,2-trifluoro-N-[4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butyl]acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,2-trifluoro-N-[4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butyl]acetamide is COc1ccc(CCN(CCCC(=O)c2ccc3c(c2)CCNCC3)C(=O)C(F)(F)F)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,2-trifluoro-N-[4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butyl]acetamide?
The InChIKey is APFXHKYDPOXVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N2O4/c1-34-23-8-5-18(16-24(23)35-2)11-15-31(25(33)26(27,28)29)14-3-4-22(32)21-7-6-19-9-12-30-13-10-20(19)17-21/h5-8,16-17,30H,3-4,9-15H2,1-2H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,2-trifluoro-N-[4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butyl]acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,2-trifluoro-N-[4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butyl]acetamide has a molecular weight of 492.54 g/mol, XLogP of 3.99, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,2-trifluoro-N-[4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butyl]acetamide is sourced from PubChem (CID 87833631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).