ethyl 4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)butanoate

C17H25NO2 — CID 64577940

IUPACethyl 4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)butanoate
SMILESCCOC(=O)CCCNC1CCCCc2ccccc21
InChIInChI=1S/C17H25NO2/c1-2-20-17(19)12-7-13-18-16-11-6-4-9-14-8-3-5-10-15(14)16/h3,5,8,10,16,18H,2,4,6-7,9,11-13H2,1H3
InChIKeyWNLXXXZQDVAXOS-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.39
Rot. Bonds6

About ethyl 4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)butanoate

ethyl 4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)butanoate (PubChem CID 64577940) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is ethyl 4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)butanoate
PubChem CID64577940
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Nameethyl 4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)butanoate
SMILESCCOC(=O)CCCNC1CCCCc2ccccc21
InChIInChI=1S/C17H25NO2/c1-2-20-17(19)12-7-13-18-16-11-6-4-9-14-8-3-5-10-15(14)16/h3,5,8,10,16,18H,2,4,6-7,9,11-13H2,1H3
InChIKeyWNLXXXZQDVAXOS-UHFFFAOYSA-N
XLogP3.39
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)butanoate with MolForge

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Related Compounds

ethyl 4-oxo-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butanoate
CID 7837641
6-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)hexan-1-ol
CID 103922340
N',N'-diethyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)propane-1,3-diamine
CID 43095798
N-tert-butyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)propanamide
CID 115889370
N-(3-methylsulfanylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 63981040
N-(2-methoxyethyl)-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)propanamide
CID 115712000
3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propanoic acid
CID 43087276
ethyl (5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxylate
CID 124678849
N'-hydroxy-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)butanimidamide
CID 77028408
N-cyclopropyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)propanamide
CID 79386308
butyl 2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)acetate
CID 60680631
methyl 2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)acetate
CID 19794096

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)butanoate?
The IUPAC name of ethyl 4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)butanoate (CID 64577940) is ethyl 4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)butanoate.
What is the SMILES notation for ethyl 4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)butanoate?
The canonical SMILES for ethyl 4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)butanoate is CCOC(=O)CCCNC1CCCCc2ccccc21.
What is the InChIKey of ethyl 4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)butanoate?
The InChIKey is WNLXXXZQDVAXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-2-20-17(19)12-7-13-18-16-11-6-4-9-14-8-3-5-10-15(14)16/h3,5,8,10,16,18H,2,4,6-7,9,11-13H2,1H3.
What are the key properties of ethyl 4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)butanoate?
ethyl 4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)butanoate has a molecular weight of 275.39 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)butanoate is sourced from PubChem (CID 64577940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).