6-chloro-2-methoxy-N-[3-[4-[3-(N-phenylanilino)propyl]piperazin-1-yl]propyl]acridin-9-amine

C36H40ClN5O — CID 11975445

IUPAC6-chloro-2-methoxy-N-[3-[4-[3-(N-phenylanilino)propyl]piperazin-1-yl]propyl]acridin-9-amine
SMILESCOc1ccc2nc3cc(Cl)ccc3c(NCCCN3CCN(CCCN(c4ccccc4)c4ccccc4)CC3)c2c1
InChIInChI=1S/C36H40ClN5O/c1-43-31-15-17-34-33(27-31)36(32-16-14-28(37)26-35(32)39-34)38-18-8-19-40-22-24-41(25-23-40)20-9-21-42(29-10-4-2-5-11-29)30-12-6-3-7-13-30/h2-7,10-17,26-27H,8-9,18-25H2,1H3,(H,38,39)
InChIKeyLVNZBTYSQFCZQN-UHFFFAOYSA-N
MW594.20 g/mol
LogP7.70
Rot. Bonds12

About 6-chloro-2-methoxy-N-[3-[4-[3-(N-phenylanilino)propyl]piperazin-1-yl]propyl]acridin-9-amine

6-chloro-2-methoxy-N-[3-[4-[3-(N-phenylanilino)propyl]piperazin-1-yl]propyl]acridin-9-amine (PubChem CID 11975445) has the molecular formula C36H40ClN5O and a molecular weight of 594.20 g/mol. Its IUPAC name is 6-chloro-2-methoxy-N-[3-[4-[3-(N-phenylanilino)propyl]piperazin-1-yl]propyl]acridin-9-amine.

Molecular Properties

Compound Name6-chloro-2-methoxy-N-[3-[4-[3-(N-phenylanilino)propyl]piperazin-1-yl]propyl]acridin-9-amine
PubChem CID11975445
Molecular FormulaC36H40ClN5O
Molecular Weight594.20 g/mol
Exact Mass593.29
IUPAC Name6-chloro-2-methoxy-N-[3-[4-[3-(N-phenylanilino)propyl]piperazin-1-yl]propyl]acridin-9-amine
SMILESCOc1ccc2nc3cc(Cl)ccc3c(NCCCN3CCN(CCCN(c4ccccc4)c4ccccc4)CC3)c2c1
InChIInChI=1S/C36H40ClN5O/c1-43-31-15-17-34-33(27-31)36(32-16-14-28(37)26-35(32)39-34)38-18-8-19-40-22-24-41(25-23-40)20-9-21-42(29-10-4-2-5-11-29)30-12-6-3-7-13-30/h2-7,10-17,26-27H,8-9,18-25H2,1H3,(H,38,39)
InChIKeyLVNZBTYSQFCZQN-UHFFFAOYSA-N
XLogP7.70
TPSA43.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.20
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'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 6-chloro-2-methoxy-N-[3-[4-[3-(N-phenylanilino)propyl]piperazin-1-yl]propyl]acridin-9-amine?
The IUPAC name of 6-chloro-2-methoxy-N-[3-[4-[3-(N-phenylanilino)propyl]piperazin-1-yl]propyl]acridin-9-amine (CID 11975445) is 6-chloro-2-methoxy-N-[3-[4-[3-(N-phenylanilino)propyl]piperazin-1-yl]propyl]acridin-9-amine.
What is the SMILES notation for 6-chloro-2-methoxy-N-[3-[4-[3-(N-phenylanilino)propyl]piperazin-1-yl]propyl]acridin-9-amine?
The canonical SMILES for 6-chloro-2-methoxy-N-[3-[4-[3-(N-phenylanilino)propyl]piperazin-1-yl]propyl]acridin-9-amine is COc1ccc2nc3cc(Cl)ccc3c(NCCCN3CCN(CCCN(c4ccccc4)c4ccccc4)CC3)c2c1.
What is the InChIKey of 6-chloro-2-methoxy-N-[3-[4-[3-(N-phenylanilino)propyl]piperazin-1-yl]propyl]acridin-9-amine?
The InChIKey is LVNZBTYSQFCZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40ClN5O/c1-43-31-15-17-34-33(27-31)36(32-16-14-28(37)26-35(32)39-34)38-18-8-19-40-22-24-41(25-23-40)20-9-21-42(29-10-4-2-5-11-29)30-12-6-3-7-13-30/h2-7,10-17,26-27H,8-9,18-25H2,1H3,(H,38,39).
What are the key properties of 6-chloro-2-methoxy-N-[3-[4-[3-(N-phenylanilino)propyl]piperazin-1-yl]propyl]acridin-9-amine?
6-chloro-2-methoxy-N-[3-[4-[3-(N-phenylanilino)propyl]piperazin-1-yl]propyl]acridin-9-amine has a molecular weight of 594.20 g/mol, XLogP of 7.70, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methoxy-N-[3-[4-[3-(N-phenylanilino)propyl]piperazin-1-yl]propyl]acridin-9-amine is sourced from PubChem (CID 11975445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).