ethyl 2-[3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-1,2,4,5-tetrahydro-1-benzazepin-4-yl]acetate

C22H27N3O4 — CID 151177986

IUPACethyl 2-[3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-1,2,4,5-tetrahydro-1-benzazepin-4-yl]acetate
SMILESCCOC(=O)CC1Cc2ccc(OCCCNc3ccccn3)cc2NCC1=O
InChIInChI=1S/C22H27N3O4/c1-2-28-22(27)13-17-12-16-7-8-18(14-19(16)25-15-20(17)26)29-11-5-10-24-21-6-3-4-9-23-21/h3-4,6-9,14,17,25H,2,5,10-13,15H2,1H3,(H,23,24)
InChIKeyNDRFWXDELZIRNB-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.07
Rot. Bonds9

About ethyl 2-[3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-1,2,4,5-tetrahydro-1-benzazepin-4-yl]acetate

ethyl 2-[3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-1,2,4,5-tetrahydro-1-benzazepin-4-yl]acetate (PubChem CID 151177986) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is ethyl 2-[3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-1,2,4,5-tetrahydro-1-benzazepin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-1,2,4,5-tetrahydro-1-benzazepin-4-yl]acetate
PubChem CID151177986
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Nameethyl 2-[3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-1,2,4,5-tetrahydro-1-benzazepin-4-yl]acetate
SMILESCCOC(=O)CC1Cc2ccc(OCCCNc3ccccn3)cc2NCC1=O
InChIInChI=1S/C22H27N3O4/c1-2-28-22(27)13-17-12-16-7-8-18(14-19(16)25-15-20(17)26)29-11-5-10-24-21-6-3-4-9-23-21/h3-4,6-9,14,17,25H,2,5,10-13,15H2,1H3,(H,23,24)
InChIKeyNDRFWXDELZIRNB-UHFFFAOYSA-N
XLogP3.07
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 2-[3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-1,2,4,5-tetrahydro-1-benzazepin-4-yl]acetate with MolForge

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Related Compounds

ethyl 2-[14-[3-[(4-methyl-2-pyridinyl)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetate
CID 54315824
2-[2-benzyl-3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
CID 22632258
ethyl 4-[2-cyano-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3,3-dimethylbutanoate
CID 12018745
2-[2-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
CID 66657078
methyl acetate;4-methyl-8-[3-(pyridin-2-ylamino)propoxy]-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-3-one
CID 143861417
2-[5-methyl-6-oxo-3-[3-(pyridin-2-ylamino)propoxy]-11H-benzo[c][1]benzazepin-11-yl]acetic acid
CID 68558082
N-(3-butoxypropyl)pyridin-2-amine
CID 115569614
2-[2,2-dimethyl-3-(2,2,4-trimethylpentoxy)propyl]-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-3-one
CID 139430602
2-[(9S)-14-[3-[[4-(dimethylamino)-2-pyridinyl]amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetic acid
CID 20592615
N-butylpyridin-2-amine
CID 14322668
methyl 2-(2-methyl-7-oxo-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl)acetate;methyl 2-[7-oxo-2-[3-(pyridin-2-ylamino)propanoylamino]-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl]acetate;methyl 2-(7-oxo-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl)acetate;2-[7-oxo-2-[3-(pyridin-2-ylamino)propanoylamino]-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl]acetic acid
CID 91605922
3-[5-[3-(pyridin-2-ylamino)propoxy]-1H-indol-2-yl]propanoic acid
CID 22570254

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-1,2,4,5-tetrahydro-1-benzazepin-4-yl]acetate?
The IUPAC name of ethyl 2-[3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-1,2,4,5-tetrahydro-1-benzazepin-4-yl]acetate (CID 151177986) is ethyl 2-[3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-1,2,4,5-tetrahydro-1-benzazepin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-1,2,4,5-tetrahydro-1-benzazepin-4-yl]acetate?
The canonical SMILES for ethyl 2-[3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-1,2,4,5-tetrahydro-1-benzazepin-4-yl]acetate is CCOC(=O)CC1Cc2ccc(OCCCNc3ccccn3)cc2NCC1=O.
What is the InChIKey of ethyl 2-[3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-1,2,4,5-tetrahydro-1-benzazepin-4-yl]acetate?
The InChIKey is NDRFWXDELZIRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-2-28-22(27)13-17-12-16-7-8-18(14-19(16)25-15-20(17)26)29-11-5-10-24-21-6-3-4-9-23-21/h3-4,6-9,14,17,25H,2,5,10-13,15H2,1H3,(H,23,24).
What are the key properties of ethyl 2-[3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-1,2,4,5-tetrahydro-1-benzazepin-4-yl]acetate?
ethyl 2-[3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-1,2,4,5-tetrahydro-1-benzazepin-4-yl]acetate has a molecular weight of 397.48 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-1,2,4,5-tetrahydro-1-benzazepin-4-yl]acetate is sourced from PubChem (CID 151177986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).