ethyl 2-[1-amino-7-[4-(pyrrolidin-1-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate

C26H31N3O3 — CID 70052217

IUPACethyl 2-[1-amino-7-[4-(pyrrolidin-1-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
SMILESCCOC(=O)CC1CCc2ccc(C(=O)c3ccc(C=NN4CCCC4)cc3)cc2C1N
InChIInChI=1S/C26H31N3O3/c1-2-32-24(30)16-21-11-9-19-10-12-22(15-23(19)25(21)27)26(31)20-7-5-18(6-8-20)17-28-29-13-3-4-14-29/h5-8,10,12,15,17,21,25H,2-4,9,11,13-14,16,27H2,1H3
InChIKeyYSCILNQRXIWHIC-UHFFFAOYSA-N
MW433.55 g/mol
LogP3.86
Rot. Bonds7

About ethyl 2-[1-amino-7-[4-(pyrrolidin-1-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate

ethyl 2-[1-amino-7-[4-(pyrrolidin-1-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate (PubChem CID 70052217) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is ethyl 2-[1-amino-7-[4-(pyrrolidin-1-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-amino-7-[4-(pyrrolidin-1-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
PubChem CID70052217
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Nameethyl 2-[1-amino-7-[4-(pyrrolidin-1-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
SMILESCCOC(=O)CC1CCc2ccc(C(=O)c3ccc(C=NN4CCCC4)cc3)cc2C1N
InChIInChI=1S/C26H31N3O3/c1-2-32-24(30)16-21-11-9-19-10-12-22(15-23(19)25(21)27)26(31)20-7-5-18(6-8-20)17-28-29-13-3-4-14-29/h5-8,10,12,15,17,21,25H,2-4,9,11,13-14,16,27H2,1H3
InChIKeyYSCILNQRXIWHIC-UHFFFAOYSA-N
XLogP3.86
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-amino-7-[4-(pyrrolidin-1-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?
The IUPAC name of ethyl 2-[1-amino-7-[4-(pyrrolidin-1-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate (CID 70052217) is ethyl 2-[1-amino-7-[4-(pyrrolidin-1-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate.
What is the SMILES notation for ethyl 2-[1-amino-7-[4-(pyrrolidin-1-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?
The canonical SMILES for ethyl 2-[1-amino-7-[4-(pyrrolidin-1-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate is CCOC(=O)CC1CCc2ccc(C(=O)c3ccc(C=NN4CCCC4)cc3)cc2C1N.
What is the InChIKey of ethyl 2-[1-amino-7-[4-(pyrrolidin-1-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?
The InChIKey is YSCILNQRXIWHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-2-32-24(30)16-21-11-9-19-10-12-22(15-23(19)25(21)27)26(31)20-7-5-18(6-8-20)17-28-29-13-3-4-14-29/h5-8,10,12,15,17,21,25H,2-4,9,11,13-14,16,27H2,1H3.
What are the key properties of ethyl 2-[1-amino-7-[4-(pyrrolidin-1-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?
ethyl 2-[1-amino-7-[4-(pyrrolidin-1-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate has a molecular weight of 433.55 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-amino-7-[4-(pyrrolidin-1-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate is sourced from PubChem (CID 70052217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).