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

C37H42ClN5O — CID 11854499

IUPAC6-chloro-2-methoxy-N-[4-[4-[3-(N-phenylanilino)propyl]piperazin-1-yl]butyl]acridin-9-amine
SMILESCOc1ccc2nc3cc(Cl)ccc3c(NCCCCN3CCN(CCCN(c4ccccc4)c4ccccc4)CC3)c2c1
InChIInChI=1S/C37H42ClN5O/c1-44-32-16-18-35-34(28-32)37(33-17-15-29(38)27-36(33)40-35)39-19-8-9-20-41-23-25-42(26-24-41)21-10-22-43(30-11-4-2-5-12-30)31-13-6-3-7-14-31/h2-7,11-18,27-28H,8-10,19-26H2,1H3,(H,39,40)
InChIKeyCIFYYXURURDIRA-UHFFFAOYSA-N
MW608.23 g/mol
LogP8.09
Rot. Bonds13

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

6-chloro-2-methoxy-N-[4-[4-[3-(N-phenylanilino)propyl]piperazin-1-yl]butyl]acridin-9-amine (PubChem CID 11854499) has the molecular formula C37H42ClN5O and a molecular weight of 608.23 g/mol. Its IUPAC name is 6-chloro-2-methoxy-N-[4-[4-[3-(N-phenylanilino)propyl]piperazin-1-yl]butyl]acridin-9-amine.

Molecular Properties

Compound Name6-chloro-2-methoxy-N-[4-[4-[3-(N-phenylanilino)propyl]piperazin-1-yl]butyl]acridin-9-amine
PubChem CID11854499
Molecular FormulaC37H42ClN5O
Molecular Weight608.23 g/mol
Exact Mass607.31
IUPAC Name6-chloro-2-methoxy-N-[4-[4-[3-(N-phenylanilino)propyl]piperazin-1-yl]butyl]acridin-9-amine
SMILESCOc1ccc2nc3cc(Cl)ccc3c(NCCCCN3CCN(CCCN(c4ccccc4)c4ccccc4)CC3)c2c1
InChIInChI=1S/C37H42ClN5O/c1-44-32-16-18-35-34(28-32)37(33-17-15-29(38)27-36(33)40-35)39-19-8-9-20-41-23-25-42(26-24-41)21-10-22-43(30-11-4-2-5-12-30)31-13-6-3-7-14-31/h2-7,11-18,27-28H,8-10,19-26H2,1H3,(H,39,40)
InChIKeyCIFYYXURURDIRA-UHFFFAOYSA-N
XLogP8.09
TPSA43.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.23
LogP ≤ 58.09
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-[4-[4-[3-(N-phenylanilino)propyl]piperazin-1-yl]butyl]acridin-9-amine?
The IUPAC name of 6-chloro-2-methoxy-N-[4-[4-[3-(N-phenylanilino)propyl]piperazin-1-yl]butyl]acridin-9-amine (CID 11854499) is 6-chloro-2-methoxy-N-[4-[4-[3-(N-phenylanilino)propyl]piperazin-1-yl]butyl]acridin-9-amine.
What is the SMILES notation for 6-chloro-2-methoxy-N-[4-[4-[3-(N-phenylanilino)propyl]piperazin-1-yl]butyl]acridin-9-amine?
The canonical SMILES for 6-chloro-2-methoxy-N-[4-[4-[3-(N-phenylanilino)propyl]piperazin-1-yl]butyl]acridin-9-amine is COc1ccc2nc3cc(Cl)ccc3c(NCCCCN3CCN(CCCN(c4ccccc4)c4ccccc4)CC3)c2c1.
What is the InChIKey of 6-chloro-2-methoxy-N-[4-[4-[3-(N-phenylanilino)propyl]piperazin-1-yl]butyl]acridin-9-amine?
The InChIKey is CIFYYXURURDIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42ClN5O/c1-44-32-16-18-35-34(28-32)37(33-17-15-29(38)27-36(33)40-35)39-19-8-9-20-41-23-25-42(26-24-41)21-10-22-43(30-11-4-2-5-12-30)31-13-6-3-7-14-31/h2-7,11-18,27-28H,8-10,19-26H2,1H3,(H,39,40).
What are the key properties of 6-chloro-2-methoxy-N-[4-[4-[3-(N-phenylanilino)propyl]piperazin-1-yl]butyl]acridin-9-amine?
6-chloro-2-methoxy-N-[4-[4-[3-(N-phenylanilino)propyl]piperazin-1-yl]butyl]acridin-9-amine has a molecular weight of 608.23 g/mol, XLogP of 8.09, 13 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-[4-[4-[3-(N-phenylanilino)propyl]piperazin-1-yl]butyl]acridin-9-amine is sourced from PubChem (CID 11854499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).