2-[1-amino-1-(2-hydroxyethyl)-6-[4-(piperidin-1-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid

C27H33N3O4 — CID 70051200

IUPAC2-[1-amino-1-(2-hydroxyethyl)-6-[4-(piperidin-1-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid
SMILESNC1(CCO)c2ccc(C(=O)c3ccc(C=NN4CCCCC4)cc3)cc2CCC1CC(=O)O
InChIInChI=1S/C27H33N3O4/c28-27(12-15-31)23(17-25(32)33)10-8-21-16-22(9-11-24(21)27)26(34)20-6-4-19(5-7-20)18-29-30-13-2-1-3-14-30/h4-7,9,11,16,18,23,31H,1-3,8,10,12-15,17,28H2,(H,32,33)
InChIKeyNIULBNDUTFYSKQ-UHFFFAOYSA-N
MW463.58 g/mol
LogP3.31
Rot. Bonds8

About 2-[1-amino-1-(2-hydroxyethyl)-6-[4-(piperidin-1-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid

2-[1-amino-1-(2-hydroxyethyl)-6-[4-(piperidin-1-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid (PubChem CID 70051200) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is 2-[1-amino-1-(2-hydroxyethyl)-6-[4-(piperidin-1-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-amino-1-(2-hydroxyethyl)-6-[4-(piperidin-1-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid
PubChem CID70051200
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC Name2-[1-amino-1-(2-hydroxyethyl)-6-[4-(piperidin-1-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid
SMILESNC1(CCO)c2ccc(C(=O)c3ccc(C=NN4CCCCC4)cc3)cc2CCC1CC(=O)O
InChIInChI=1S/C27H33N3O4/c28-27(12-15-31)23(17-25(32)33)10-8-21-16-22(9-11-24(21)27)26(34)20-6-4-19(5-7-20)18-29-30-13-2-1-3-14-30/h4-7,9,11,16,18,23,31H,1-3,8,10,12-15,17,28H2,(H,32,33)
InChIKeyNIULBNDUTFYSKQ-UHFFFAOYSA-N
XLogP3.31
TPSA116.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.31
H-Bond Donors ≤ 53
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 2-[1-amino-1-(2-hydroxyethyl)-6-[4-(piperidin-1-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid?
The IUPAC name of 2-[1-amino-1-(2-hydroxyethyl)-6-[4-(piperidin-1-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid (CID 70051200) is 2-[1-amino-1-(2-hydroxyethyl)-6-[4-(piperidin-1-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[1-amino-1-(2-hydroxyethyl)-6-[4-(piperidin-1-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[1-amino-1-(2-hydroxyethyl)-6-[4-(piperidin-1-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid is NC1(CCO)c2ccc(C(=O)c3ccc(C=NN4CCCCC4)cc3)cc2CCC1CC(=O)O.
What is the InChIKey of 2-[1-amino-1-(2-hydroxyethyl)-6-[4-(piperidin-1-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid?
The InChIKey is NIULBNDUTFYSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4/c28-27(12-15-31)23(17-25(32)33)10-8-21-16-22(9-11-24(21)27)26(34)20-6-4-19(5-7-20)18-29-30-13-2-1-3-14-30/h4-7,9,11,16,18,23,31H,1-3,8,10,12-15,17,28H2,(H,32,33).
What are the key properties of 2-[1-amino-1-(2-hydroxyethyl)-6-[4-(piperidin-1-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid?
2-[1-amino-1-(2-hydroxyethyl)-6-[4-(piperidin-1-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid has a molecular weight of 463.58 g/mol, XLogP of 3.31, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-amino-1-(2-hydroxyethyl)-6-[4-(piperidin-1-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid is sourced from PubChem (CID 70051200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).