2-[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)phenoxy]acetic acid

C21H23NO6 — CID 119182562

IUPAC2-[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)phenoxy]acetic acid
SMILESCOc1cc2c(cc1OC)CCN(C(=O)c1cccc(OCC(=O)O)c1)CC2
InChIInChI=1S/C21H23NO6/c1-26-18-11-14-6-8-22(9-7-15(14)12-19(18)27-2)21(25)16-4-3-5-17(10-16)28-13-20(23)24/h3-5,10-12H,6-9,13H2,1-2H3,(H,23,24)
InChIKeyCEUUCIUGHOVLBT-UHFFFAOYSA-N
MW385.42 g/mol
LogP2.41
Rot. Bonds6

About 2-[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)phenoxy]acetic acid

2-[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)phenoxy]acetic acid (PubChem CID 119182562) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is 2-[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)phenoxy]acetic acid
PubChem CID119182562
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Name2-[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)phenoxy]acetic acid
SMILESCOc1cc2c(cc1OC)CCN(C(=O)c1cccc(OCC(=O)O)c1)CC2
InChIInChI=1S/C21H23NO6/c1-26-18-11-14-6-8-22(9-7-15(14)12-19(18)27-2)21(25)16-4-3-5-17(10-16)28-13-20(23)24/h3-5,10-12H,6-9,13H2,1-2H3,(H,23,24)
InChIKeyCEUUCIUGHOVLBT-UHFFFAOYSA-N
XLogP2.41
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 780505
2-[3-(4-ethenylpiperidine-1-carbonyl)phenoxy]acetic acid
CID 120550130
methyl 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate
CID 55754615
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(methoxymethyl)phenyl]methanone
CID 38209435
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-methoxybenzamide
CID 110370967
[4-(3-ethoxybenzoyl)piperazin-1-yl]-(3-ethoxyphenyl)methanone
CID 4958094
2-[3-(2-propan-2-ylmorpholine-4-carbonyl)phenoxy]acetic acid
CID 120550406
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-phenoxy-4-pyridinyl)methanone
CID 56829222
6,7-dimethoxy-2-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoyl]-1H-isoquinoline-4-carboxylic acid
CID 22048386
2-[3-(4-phenylazepane-1-carbonyl)phenoxy]acetic acid
CID 119184005
2-[3-[4-(1H-pyrazol-4-yl)piperidine-1-carbonyl]phenoxy]acetic acid
CID 119182165
[4-[3-(2-phenoxyethoxy)benzoyl]piperazin-1-yl]-[3-(2-phenoxyethoxy)phenyl]methanone
CID 4955546

Frequently Asked Questions

What is the IUPAC name of 2-[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)phenoxy]acetic acid?
The IUPAC name of 2-[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)phenoxy]acetic acid (CID 119182562) is 2-[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)phenoxy]acetic acid?
The canonical SMILES for 2-[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)phenoxy]acetic acid is COc1cc2c(cc1OC)CCN(C(=O)c1cccc(OCC(=O)O)c1)CC2.
What is the InChIKey of 2-[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)phenoxy]acetic acid?
The InChIKey is CEUUCIUGHOVLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6/c1-26-18-11-14-6-8-22(9-7-15(14)12-19(18)27-2)21(25)16-4-3-5-17(10-16)28-13-20(23)24/h3-5,10-12H,6-9,13H2,1-2H3,(H,23,24).
What are the key properties of 2-[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)phenoxy]acetic acid?
2-[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)phenoxy]acetic acid has a molecular weight of 385.42 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)phenoxy]acetic acid is sourced from PubChem (CID 119182562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).