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

C32H43N3O4 — CID 70052279

IUPACoctyl 2-[1-amino-7-[4-(morpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
SMILESCCCCCCCCOC(=O)CC1CCc2ccc(C(=O)c3ccc(C=NN4CCOCC4)cc3)cc2C1N
InChIInChI=1S/C32H43N3O4/c1-2-3-4-5-6-7-18-39-30(36)22-27-14-12-25-13-15-28(21-29(25)31(27)33)32(37)26-10-8-24(9-11-26)23-34-35-16-19-38-20-17-35/h8-11,13,15,21,23,27,31H,2-7,12,14,16-20,22,33H2,1H3
InChIKeyORHXOJKSBDUFOO-UHFFFAOYSA-N
MW533.71 g/mol
LogP5.44
Rot. Bonds13

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

octyl 2-[1-amino-7-[4-(morpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate (PubChem CID 70052279) has the molecular formula C32H43N3O4 and a molecular weight of 533.71 g/mol. Its IUPAC name is octyl 2-[1-amino-7-[4-(morpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate.

Molecular Properties

Compound Nameoctyl 2-[1-amino-7-[4-(morpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
PubChem CID70052279
Molecular FormulaC32H43N3O4
Molecular Weight533.71 g/mol
Exact Mass533.33
IUPAC Nameoctyl 2-[1-amino-7-[4-(morpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
SMILESCCCCCCCCOC(=O)CC1CCc2ccc(C(=O)c3ccc(C=NN4CCOCC4)cc3)cc2C1N
InChIInChI=1S/C32H43N3O4/c1-2-3-4-5-6-7-18-39-30(36)22-27-14-12-25-13-15-28(21-29(25)31(27)33)32(37)26-10-8-24(9-11-26)23-34-35-16-19-38-20-17-35/h8-11,13,15,21,23,27,31H,2-7,12,14,16-20,22,33H2,1H3
InChIKeyORHXOJKSBDUFOO-UHFFFAOYSA-N
XLogP5.44
TPSA94.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.71
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of octyl 2-[1-amino-7-[4-(morpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?
The IUPAC name of octyl 2-[1-amino-7-[4-(morpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate (CID 70052279) is octyl 2-[1-amino-7-[4-(morpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate.
What is the SMILES notation for octyl 2-[1-amino-7-[4-(morpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?
The canonical SMILES for octyl 2-[1-amino-7-[4-(morpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate is CCCCCCCCOC(=O)CC1CCc2ccc(C(=O)c3ccc(C=NN4CCOCC4)cc3)cc2C1N.
What is the InChIKey of octyl 2-[1-amino-7-[4-(morpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?
The InChIKey is ORHXOJKSBDUFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O4/c1-2-3-4-5-6-7-18-39-30(36)22-27-14-12-25-13-15-28(21-29(25)31(27)33)32(37)26-10-8-24(9-11-26)23-34-35-16-19-38-20-17-35/h8-11,13,15,21,23,27,31H,2-7,12,14,16-20,22,33H2,1H3.
What are the key properties of octyl 2-[1-amino-7-[4-(morpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?
octyl 2-[1-amino-7-[4-(morpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate has a molecular weight of 533.71 g/mol, XLogP of 5.44, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-[1-amino-7-[4-(morpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate is sourced from PubChem (CID 70052279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).