2-(4-aminobutylamino)-N-anthracen-9-ylacetamide;hydrochloride

C20H24ClN3O — CID 90644024

IUPAC2-(4-aminobutylamino)-N-anthracen-9-ylacetamide;hydrochloride
SMILESCl.NCCCCNCC(=O)Nc1c2ccccc2cc2ccccc12
InChIInChI=1S/C20H23N3O.ClH/c21-11-5-6-12-22-14-19(24)23-20-17-9-3-1-7-15(17)13-16-8-2-4-10-18(16)20;/h1-4,7-10,13,22H,5-6,11-12,14,21H2,(H,23,24);1H
InChIKeyYRXWNIRXXBQIPS-UHFFFAOYSA-N
MW357.89 g/mol
LogP3.68
Rot. Bonds7

About 2-(4-aminobutylamino)-N-anthracen-9-ylacetamide;hydrochloride

2-(4-aminobutylamino)-N-anthracen-9-ylacetamide;hydrochloride (PubChem CID 90644024) has the molecular formula C20H24ClN3O and a molecular weight of 357.89 g/mol. Its IUPAC name is 2-(4-aminobutylamino)-N-anthracen-9-ylacetamide;hydrochloride.

Molecular Properties

Compound Name2-(4-aminobutylamino)-N-anthracen-9-ylacetamide;hydrochloride
PubChem CID90644024
Molecular FormulaC20H24ClN3O
Molecular Weight357.89 g/mol
Exact Mass357.16
IUPAC Name2-(4-aminobutylamino)-N-anthracen-9-ylacetamide;hydrochloride
SMILESCl.NCCCCNCC(=O)Nc1c2ccccc2cc2ccccc12
InChIInChI=1S/C20H23N3O.ClH/c21-11-5-6-12-22-14-19(24)23-20-17-9-3-1-7-15(17)13-16-8-2-4-10-18(16)20;/h1-4,7-10,13,22H,5-6,11-12,14,21H2,(H,23,24);1H
InChIKeyYRXWNIRXXBQIPS-UHFFFAOYSA-N
XLogP3.68
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.89
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminobutylamino)-N-anthracen-9-ylacetamide;hydrochloride?
The IUPAC name of 2-(4-aminobutylamino)-N-anthracen-9-ylacetamide;hydrochloride (CID 90644024) is 2-(4-aminobutylamino)-N-anthracen-9-ylacetamide;hydrochloride.
What is the SMILES notation for 2-(4-aminobutylamino)-N-anthracen-9-ylacetamide;hydrochloride?
The canonical SMILES for 2-(4-aminobutylamino)-N-anthracen-9-ylacetamide;hydrochloride is Cl.NCCCCNCC(=O)Nc1c2ccccc2cc2ccccc12.
What is the InChIKey of 2-(4-aminobutylamino)-N-anthracen-9-ylacetamide;hydrochloride?
The InChIKey is YRXWNIRXXBQIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O.ClH/c21-11-5-6-12-22-14-19(24)23-20-17-9-3-1-7-15(17)13-16-8-2-4-10-18(16)20;/h1-4,7-10,13,22H,5-6,11-12,14,21H2,(H,23,24);1H.
What are the key properties of 2-(4-aminobutylamino)-N-anthracen-9-ylacetamide;hydrochloride?
2-(4-aminobutylamino)-N-anthracen-9-ylacetamide;hydrochloride has a molecular weight of 357.89 g/mol, XLogP of 3.68, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminobutylamino)-N-anthracen-9-ylacetamide;hydrochloride is sourced from PubChem (CID 90644024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).