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

C35H38ClN5O — CID 11975333

IUPAC6-chloro-2-methoxy-N-[2-[4-[3-(N-phenylanilino)propyl]piperazin-1-yl]ethyl]acridin-9-amine
SMILESCOc1ccc2nc3cc(Cl)ccc3c(NCCN3CCN(CCCN(c4ccccc4)c4ccccc4)CC3)c2c1
InChIInChI=1S/C35H38ClN5O/c1-42-30-14-16-33-32(26-30)35(31-15-13-27(36)25-34(31)38-33)37-17-20-40-23-21-39(22-24-40)18-8-19-41(28-9-4-2-5-10-28)29-11-6-3-7-12-29/h2-7,9-16,25-26H,8,17-24H2,1H3,(H,37,38)
InChIKeyYSWGOGSNLRINIE-UHFFFAOYSA-N
MW580.18 g/mol
LogP7.31
Rot. Bonds11

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

6-chloro-2-methoxy-N-[2-[4-[3-(N-phenylanilino)propyl]piperazin-1-yl]ethyl]acridin-9-amine (PubChem CID 11975333) has the molecular formula C35H38ClN5O and a molecular weight of 580.18 g/mol. Its IUPAC name is 6-chloro-2-methoxy-N-[2-[4-[3-(N-phenylanilino)propyl]piperazin-1-yl]ethyl]acridin-9-amine.

Molecular Properties

Compound Name6-chloro-2-methoxy-N-[2-[4-[3-(N-phenylanilino)propyl]piperazin-1-yl]ethyl]acridin-9-amine
PubChem CID11975333
Molecular FormulaC35H38ClN5O
Molecular Weight580.18 g/mol
Exact Mass579.28
IUPAC Name6-chloro-2-methoxy-N-[2-[4-[3-(N-phenylanilino)propyl]piperazin-1-yl]ethyl]acridin-9-amine
SMILESCOc1ccc2nc3cc(Cl)ccc3c(NCCN3CCN(CCCN(c4ccccc4)c4ccccc4)CC3)c2c1
InChIInChI=1S/C35H38ClN5O/c1-42-30-14-16-33-32(26-30)35(31-15-13-27(36)25-34(31)38-33)37-17-20-40-23-21-39(22-24-40)18-8-19-41(28-9-4-2-5-10-28)29-11-6-3-7-12-29/h2-7,9-16,25-26H,8,17-24H2,1H3,(H,37,38)
InChIKeyYSWGOGSNLRINIE-UHFFFAOYSA-N
XLogP7.31
TPSA43.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.18
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', '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-[2-[4-[3-(N-phenylanilino)propyl]piperazin-1-yl]ethyl]acridin-9-amine?
The IUPAC name of 6-chloro-2-methoxy-N-[2-[4-[3-(N-phenylanilino)propyl]piperazin-1-yl]ethyl]acridin-9-amine (CID 11975333) is 6-chloro-2-methoxy-N-[2-[4-[3-(N-phenylanilino)propyl]piperazin-1-yl]ethyl]acridin-9-amine.
What is the SMILES notation for 6-chloro-2-methoxy-N-[2-[4-[3-(N-phenylanilino)propyl]piperazin-1-yl]ethyl]acridin-9-amine?
The canonical SMILES for 6-chloro-2-methoxy-N-[2-[4-[3-(N-phenylanilino)propyl]piperazin-1-yl]ethyl]acridin-9-amine is COc1ccc2nc3cc(Cl)ccc3c(NCCN3CCN(CCCN(c4ccccc4)c4ccccc4)CC3)c2c1.
What is the InChIKey of 6-chloro-2-methoxy-N-[2-[4-[3-(N-phenylanilino)propyl]piperazin-1-yl]ethyl]acridin-9-amine?
The InChIKey is YSWGOGSNLRINIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38ClN5O/c1-42-30-14-16-33-32(26-30)35(31-15-13-27(36)25-34(31)38-33)37-17-20-40-23-21-39(22-24-40)18-8-19-41(28-9-4-2-5-10-28)29-11-6-3-7-12-29/h2-7,9-16,25-26H,8,17-24H2,1H3,(H,37,38).
What are the key properties of 6-chloro-2-methoxy-N-[2-[4-[3-(N-phenylanilino)propyl]piperazin-1-yl]ethyl]acridin-9-amine?
6-chloro-2-methoxy-N-[2-[4-[3-(N-phenylanilino)propyl]piperazin-1-yl]ethyl]acridin-9-amine has a molecular weight of 580.18 g/mol, XLogP of 7.31, 11 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-[2-[4-[3-(N-phenylanilino)propyl]piperazin-1-yl]ethyl]acridin-9-amine is sourced from PubChem (CID 11975333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).