2-[3-(3-aminopropylamino)propylamino]-N-anthracen-9-ylacetamide;hydrochloride

C22H29ClN4O — CID 90644032

IUPAC2-[3-(3-aminopropylamino)propylamino]-N-anthracen-9-ylacetamide;hydrochloride
SMILESCl.NCCCNCCCNCC(=O)Nc1c2ccccc2cc2ccccc12
InChIInChI=1S/C22H28N4O.ClH/c23-11-5-12-24-13-6-14-25-16-21(27)26-22-19-9-3-1-7-17(19)15-18-8-2-4-10-20(18)22;/h1-4,7-10,15,24-25H,5-6,11-14,16,23H2,(H,26,27);1H
InChIKeyVUMVEYBWGIRKDO-UHFFFAOYSA-N
MW400.95 g/mol
LogP3.27
Rot. Bonds10

About 2-[3-(3-aminopropylamino)propylamino]-N-anthracen-9-ylacetamide;hydrochloride

2-[3-(3-aminopropylamino)propylamino]-N-anthracen-9-ylacetamide;hydrochloride (PubChem CID 90644032) has the molecular formula C22H29ClN4O and a molecular weight of 400.95 g/mol. Its IUPAC name is 2-[3-(3-aminopropylamino)propylamino]-N-anthracen-9-ylacetamide;hydrochloride.

Molecular Properties

Compound Name2-[3-(3-aminopropylamino)propylamino]-N-anthracen-9-ylacetamide;hydrochloride
PubChem CID90644032
Molecular FormulaC22H29ClN4O
Molecular Weight400.95 g/mol
Exact Mass400.20
IUPAC Name2-[3-(3-aminopropylamino)propylamino]-N-anthracen-9-ylacetamide;hydrochloride
SMILESCl.NCCCNCCCNCC(=O)Nc1c2ccccc2cc2ccccc12
InChIInChI=1S/C22H28N4O.ClH/c23-11-5-12-24-13-6-14-25-16-21(27)26-22-19-9-3-1-7-17(19)15-18-8-2-4-10-20(18)22;/h1-4,7-10,15,24-25H,5-6,11-14,16,23H2,(H,26,27);1H
InChIKeyVUMVEYBWGIRKDO-UHFFFAOYSA-N
XLogP3.27
TPSA79.18 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.95
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[3-(3-aminopropylamino)propylamino]-N-anthracen-9-ylacetamide;hydrochloride?
The IUPAC name of 2-[3-(3-aminopropylamino)propylamino]-N-anthracen-9-ylacetamide;hydrochloride (CID 90644032) is 2-[3-(3-aminopropylamino)propylamino]-N-anthracen-9-ylacetamide;hydrochloride.
What is the SMILES notation for 2-[3-(3-aminopropylamino)propylamino]-N-anthracen-9-ylacetamide;hydrochloride?
The canonical SMILES for 2-[3-(3-aminopropylamino)propylamino]-N-anthracen-9-ylacetamide;hydrochloride is Cl.NCCCNCCCNCC(=O)Nc1c2ccccc2cc2ccccc12.
What is the InChIKey of 2-[3-(3-aminopropylamino)propylamino]-N-anthracen-9-ylacetamide;hydrochloride?
The InChIKey is VUMVEYBWGIRKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O.ClH/c23-11-5-12-24-13-6-14-25-16-21(27)26-22-19-9-3-1-7-17(19)15-18-8-2-4-10-20(18)22;/h1-4,7-10,15,24-25H,5-6,11-14,16,23H2,(H,26,27);1H.
What are the key properties of 2-[3-(3-aminopropylamino)propylamino]-N-anthracen-9-ylacetamide;hydrochloride?
2-[3-(3-aminopropylamino)propylamino]-N-anthracen-9-ylacetamide;hydrochloride has a molecular weight of 400.95 g/mol, XLogP of 3.27, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-aminopropylamino)propylamino]-N-anthracen-9-ylacetamide;hydrochloride is sourced from PubChem (CID 90644032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).