heptyl 2-[1-amino-6-[4-(morpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate

C31H41N3O4 — CID 70052103

IUPACheptyl 2-[1-amino-6-[4-(morpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
SMILESCCCCCCCOC(=O)CC1CCc2cc(C(=O)c3ccc(C=NN4CCOCC4)cc3)ccc2C1N
InChIInChI=1S/C31H41N3O4/c1-2-3-4-5-6-17-38-29(35)21-26-12-11-25-20-27(13-14-28(25)30(26)32)31(36)24-9-7-23(8-10-24)22-33-34-15-18-37-19-16-34/h7-10,13-14,20,22,26,30H,2-6,11-12,15-19,21,32H2,1H3
InChIKeyWTWLNWPXSIUPPH-UHFFFAOYSA-N
MW519.69 g/mol
LogP5.05
Rot. Bonds12

About heptyl 2-[1-amino-6-[4-(morpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate

heptyl 2-[1-amino-6-[4-(morpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate (PubChem CID 70052103) has the molecular formula C31H41N3O4 and a molecular weight of 519.69 g/mol. Its IUPAC name is heptyl 2-[1-amino-6-[4-(morpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate.

Molecular Properties

Compound Nameheptyl 2-[1-amino-6-[4-(morpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
PubChem CID70052103
Molecular FormulaC31H41N3O4
Molecular Weight519.69 g/mol
Exact Mass519.31
IUPAC Nameheptyl 2-[1-amino-6-[4-(morpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
SMILESCCCCCCCOC(=O)CC1CCc2cc(C(=O)c3ccc(C=NN4CCOCC4)cc3)ccc2C1N
InChIInChI=1S/C31H41N3O4/c1-2-3-4-5-6-17-38-29(35)21-26-12-11-25-20-27(13-14-28(25)30(26)32)31(36)24-9-7-23(8-10-24)22-33-34-15-18-37-19-16-34/h7-10,13-14,20,22,26,30H,2-6,11-12,15-19,21,32H2,1H3
InChIKeyWTWLNWPXSIUPPH-UHFFFAOYSA-N
XLogP5.05
TPSA94.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.69
LogP ≤ 55.05
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 heptyl 2-[1-amino-6-[4-(morpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?
The IUPAC name of heptyl 2-[1-amino-6-[4-(morpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate (CID 70052103) is heptyl 2-[1-amino-6-[4-(morpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate.
What is the SMILES notation for heptyl 2-[1-amino-6-[4-(morpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?
The canonical SMILES for heptyl 2-[1-amino-6-[4-(morpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate is CCCCCCCOC(=O)CC1CCc2cc(C(=O)c3ccc(C=NN4CCOCC4)cc3)ccc2C1N.
What is the InChIKey of heptyl 2-[1-amino-6-[4-(morpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?
The InChIKey is WTWLNWPXSIUPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O4/c1-2-3-4-5-6-17-38-29(35)21-26-12-11-25-20-27(13-14-28(25)30(26)32)31(36)24-9-7-23(8-10-24)22-33-34-15-18-37-19-16-34/h7-10,13-14,20,22,26,30H,2-6,11-12,15-19,21,32H2,1H3.
What are the key properties of heptyl 2-[1-amino-6-[4-(morpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?
heptyl 2-[1-amino-6-[4-(morpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate has a molecular weight of 519.69 g/mol, XLogP of 5.05, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-[1-amino-6-[4-(morpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate is sourced from PubChem (CID 70052103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).