ethyl 2-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonylamino)phenoxy]acetate

C21H24N2O4 — CID 69222609

IUPACethyl 2-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonylamino)phenoxy]acetate
SMILESCCOC(=O)COc1ccc(NC(=O)N2CCCCc3ccccc32)cc1
InChIInChI=1S/C21H24N2O4/c1-2-26-20(24)15-27-18-12-10-17(11-13-18)22-21(25)23-14-6-5-8-16-7-3-4-9-19(16)23/h3-4,7,9-13H,2,5-6,8,14-15H2,1H3,(H,22,25)
InChIKeyWJMCNNVJWQNRRE-UHFFFAOYSA-N
MW368.43 g/mol
LogP4.00
Rot. Bonds5

About ethyl 2-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonylamino)phenoxy]acetate

ethyl 2-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonylamino)phenoxy]acetate (PubChem CID 69222609) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is ethyl 2-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonylamino)phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonylamino)phenoxy]acetate
PubChem CID69222609
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Nameethyl 2-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonylamino)phenoxy]acetate
SMILESCCOC(=O)COc1ccc(NC(=O)N2CCCCc3ccccc32)cc1
InChIInChI=1S/C21H24N2O4/c1-2-26-20(24)15-27-18-12-10-17(11-13-18)22-21(25)23-14-6-5-8-16-7-3-4-9-19(16)23/h3-4,7,9-13H,2,5-6,8,14-15H2,1H3,(H,22,25)
InChIKeyWJMCNNVJWQNRRE-UHFFFAOYSA-N
XLogP4.00
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[2-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonylamino)phenyl]acetyl]piperidine-4-carboxylate
CID 46338651
N-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 46338653
N-(4-hydroxyphenyl)-3,4,5,6-tetrahydro-2H-1-benzazocine-1-carboxamide
CID 69223923
ethyl 3,4,5,6-tetrahydro-2H-1-benzazocine-1-carboxylate
CID 10376695
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-(4-chloro-3-methylphenoxy)acetate
CID 7846175
ethyl 4-(3,4-dihydro-2H-quinoline-1-carbothioylamino)benzoate
CID 19686763
N-(3-hydroxy-4-methoxyphenyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 69224339
N-[4-[2-(cyclopropylamino)-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 46338642
N-[4-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 20943972
N-[4-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 20944044
N-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 46338657
N-(1-methyl-6-oxo-3-pyridinyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 69220949

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonylamino)phenoxy]acetate?
The IUPAC name of ethyl 2-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonylamino)phenoxy]acetate (CID 69222609) is ethyl 2-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonylamino)phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonylamino)phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonylamino)phenoxy]acetate is CCOC(=O)COc1ccc(NC(=O)N2CCCCc3ccccc32)cc1.
What is the InChIKey of ethyl 2-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonylamino)phenoxy]acetate?
The InChIKey is WJMCNNVJWQNRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-2-26-20(24)15-27-18-12-10-17(11-13-18)22-21(25)23-14-6-5-8-16-7-3-4-9-19(16)23/h3-4,7,9-13H,2,5-6,8,14-15H2,1H3,(H,22,25).
What are the key properties of ethyl 2-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonylamino)phenoxy]acetate?
ethyl 2-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonylamino)phenoxy]acetate has a molecular weight of 368.43 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonylamino)phenoxy]acetate is sourced from PubChem (CID 69222609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).