2-[4-(3-aminopropylamino)butylamino]-N-anthracen-9-ylacetamide;hydrochloride

C23H31ClN4O — CID 90644028

IUPAC2-[4-(3-aminopropylamino)butylamino]-N-anthracen-9-ylacetamide;hydrochloride
SMILESCl.NCCCNCCCCNCC(=O)Nc1c2ccccc2cc2ccccc12
InChIInChI=1S/C23H30N4O.ClH/c24-12-7-15-25-13-5-6-14-26-17-22(28)27-23-20-10-3-1-8-18(20)16-19-9-2-4-11-21(19)23;/h1-4,8-11,16,25-26H,5-7,12-15,17,24H2,(H,27,28);1H
InChIKeyGNLFUNMFKSELLE-UHFFFAOYSA-N
MW414.98 g/mol
LogP3.66
Rot. Bonds11

About 2-[4-(3-aminopropylamino)butylamino]-N-anthracen-9-ylacetamide;hydrochloride

2-[4-(3-aminopropylamino)butylamino]-N-anthracen-9-ylacetamide;hydrochloride (PubChem CID 90644028) has the molecular formula C23H31ClN4O and a molecular weight of 414.98 g/mol. Its IUPAC name is 2-[4-(3-aminopropylamino)butylamino]-N-anthracen-9-ylacetamide;hydrochloride.

Molecular Properties

Compound Name2-[4-(3-aminopropylamino)butylamino]-N-anthracen-9-ylacetamide;hydrochloride
PubChem CID90644028
Molecular FormulaC23H31ClN4O
Molecular Weight414.98 g/mol
Exact Mass414.22
IUPAC Name2-[4-(3-aminopropylamino)butylamino]-N-anthracen-9-ylacetamide;hydrochloride
SMILESCl.NCCCNCCCCNCC(=O)Nc1c2ccccc2cc2ccccc12
InChIInChI=1S/C23H30N4O.ClH/c24-12-7-15-25-13-5-6-14-26-17-22(28)27-23-20-10-3-1-8-18(20)16-19-9-2-4-11-21(19)23;/h1-4,8-11,16,25-26H,5-7,12-15,17,24H2,(H,27,28);1H
InChIKeyGNLFUNMFKSELLE-UHFFFAOYSA-N
XLogP3.66
TPSA79.18 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.98
LogP ≤ 53.66
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-[4-(3-aminopropylamino)butylamino]-N-anthracen-9-ylacetamide;hydrochloride?
The IUPAC name of 2-[4-(3-aminopropylamino)butylamino]-N-anthracen-9-ylacetamide;hydrochloride (CID 90644028) is 2-[4-(3-aminopropylamino)butylamino]-N-anthracen-9-ylacetamide;hydrochloride.
What is the SMILES notation for 2-[4-(3-aminopropylamino)butylamino]-N-anthracen-9-ylacetamide;hydrochloride?
The canonical SMILES for 2-[4-(3-aminopropylamino)butylamino]-N-anthracen-9-ylacetamide;hydrochloride is Cl.NCCCNCCCCNCC(=O)Nc1c2ccccc2cc2ccccc12.
What is the InChIKey of 2-[4-(3-aminopropylamino)butylamino]-N-anthracen-9-ylacetamide;hydrochloride?
The InChIKey is GNLFUNMFKSELLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O.ClH/c24-12-7-15-25-13-5-6-14-26-17-22(28)27-23-20-10-3-1-8-18(20)16-19-9-2-4-11-21(19)23;/h1-4,8-11,16,25-26H,5-7,12-15,17,24H2,(H,27,28);1H.
What are the key properties of 2-[4-(3-aminopropylamino)butylamino]-N-anthracen-9-ylacetamide;hydrochloride?
2-[4-(3-aminopropylamino)butylamino]-N-anthracen-9-ylacetamide;hydrochloride has a molecular weight of 414.98 g/mol, XLogP of 3.66, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-aminopropylamino)butylamino]-N-anthracen-9-ylacetamide;hydrochloride is sourced from PubChem (CID 90644028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).