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

C27H33N3O4 — CID 70051199

IUPAC2-hydroxyethyl 2-[1-amino-6-[4-(piperidin-1-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
SMILESNC1c2ccc(C(=O)c3ccc(C=NN4CCCCC4)cc3)cc2CCC1CC(=O)OCCO
InChIInChI=1S/C27H33N3O4/c28-26-22(17-25(32)34-15-14-31)9-8-21-16-23(10-11-24(21)26)27(33)20-6-4-19(5-7-20)18-29-30-12-2-1-3-13-30/h4-7,10-11,16,18,22,26,31H,1-3,8-9,12-15,17,28H2
InChIKeyPWIYZYGCOSKWBN-UHFFFAOYSA-N
MW463.58 g/mol
LogP3.23
Rot. Bonds8

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

2-hydroxyethyl 2-[1-amino-6-[4-(piperidin-1-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate (PubChem CID 70051199) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is 2-hydroxyethyl 2-[1-amino-6-[4-(piperidin-1-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate.

Molecular Properties

Compound Name2-hydroxyethyl 2-[1-amino-6-[4-(piperidin-1-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
PubChem CID70051199
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC Name2-hydroxyethyl 2-[1-amino-6-[4-(piperidin-1-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
SMILESNC1c2ccc(C(=O)c3ccc(C=NN4CCCCC4)cc3)cc2CCC1CC(=O)OCCO
InChIInChI=1S/C27H33N3O4/c28-26-22(17-25(32)34-15-14-31)9-8-21-16-23(10-11-24(21)26)27(33)20-6-4-19(5-7-20)18-29-30-12-2-1-3-13-30/h4-7,10-11,16,18,22,26,31H,1-3,8-9,12-15,17,28H2
InChIKeyPWIYZYGCOSKWBN-UHFFFAOYSA-N
XLogP3.23
TPSA105.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-hydroxyethyl 2-[1-amino-6-[4-(piperidin-1-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?
The IUPAC name of 2-hydroxyethyl 2-[1-amino-6-[4-(piperidin-1-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate (CID 70051199) is 2-hydroxyethyl 2-[1-amino-6-[4-(piperidin-1-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate.
What is the SMILES notation for 2-hydroxyethyl 2-[1-amino-6-[4-(piperidin-1-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?
The canonical SMILES for 2-hydroxyethyl 2-[1-amino-6-[4-(piperidin-1-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate is NC1c2ccc(C(=O)c3ccc(C=NN4CCCCC4)cc3)cc2CCC1CC(=O)OCCO.
What is the InChIKey of 2-hydroxyethyl 2-[1-amino-6-[4-(piperidin-1-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?
The InChIKey is PWIYZYGCOSKWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4/c28-26-22(17-25(32)34-15-14-31)9-8-21-16-23(10-11-24(21)26)27(33)20-6-4-19(5-7-20)18-29-30-12-2-1-3-13-30/h4-7,10-11,16,18,22,26,31H,1-3,8-9,12-15,17,28H2.
What are the key properties of 2-hydroxyethyl 2-[1-amino-6-[4-(piperidin-1-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?
2-hydroxyethyl 2-[1-amino-6-[4-(piperidin-1-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate has a molecular weight of 463.58 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 2-[1-amino-6-[4-(piperidin-1-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate is sourced from PubChem (CID 70051199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).