2-[4-[(3-methoxy-2,7-dimethylacridin-9-yl)amino]phenyl]ethyl N-propan-2-ylcarbamate

C28H31N3O3 — CID 19749407

IUPAC2-[4-[(3-methoxy-2,7-dimethylacridin-9-yl)amino]phenyl]ethyl N-propan-2-ylcarbamate
SMILESCOc1cc2nc3ccc(C)cc3c(Nc3ccc(CCOC(=O)NC(C)C)cc3)c2cc1C
InChIInChI=1S/C28H31N3O3/c1-17(2)29-28(32)34-13-12-20-7-9-21(10-8-20)30-27-22-14-18(3)6-11-24(22)31-25-16-26(33-5)19(4)15-23(25)27/h6-11,14-17H,12-13H2,1-5H3,(H,29,32)(H,30,31)
InChIKeyBPTHEFDQUVPRLV-UHFFFAOYSA-N
MW457.57 g/mol
LogP6.43
Rot. Bonds7

About 2-[4-[(3-methoxy-2,7-dimethylacridin-9-yl)amino]phenyl]ethyl N-propan-2-ylcarbamate

2-[4-[(3-methoxy-2,7-dimethylacridin-9-yl)amino]phenyl]ethyl N-propan-2-ylcarbamate (PubChem CID 19749407) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is 2-[4-[(3-methoxy-2,7-dimethylacridin-9-yl)amino]phenyl]ethyl N-propan-2-ylcarbamate.

Molecular Properties

Compound Name2-[4-[(3-methoxy-2,7-dimethylacridin-9-yl)amino]phenyl]ethyl N-propan-2-ylcarbamate
PubChem CID19749407
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC Name2-[4-[(3-methoxy-2,7-dimethylacridin-9-yl)amino]phenyl]ethyl N-propan-2-ylcarbamate
SMILESCOc1cc2nc3ccc(C)cc3c(Nc3ccc(CCOC(=O)NC(C)C)cc3)c2cc1C
InChIInChI=1S/C28H31N3O3/c1-17(2)29-28(32)34-13-12-20-7-9-21(10-8-20)30-27-22-14-18(3)6-11-24(22)31-25-16-26(33-5)19(4)15-23(25)27/h6-11,14-17H,12-13H2,1-5H3,(H,29,32)(H,30,31)
InChIKeyBPTHEFDQUVPRLV-UHFFFAOYSA-N
XLogP6.43
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

2-[4-[(6-methoxy-2-methylacridin-9-yl)amino]phenyl]ethyl N-propan-2-ylcarbamate
CID 19749369
2-[4-[(2-methoxy-3,6-dimethylacridin-9-yl)amino]phenyl]ethyl N-methylcarbamate
CID 19749338
2-[4-[(2,3,7-trimethoxy-6-methylacridin-9-yl)amino]phenyl]ethyl N-methylcarbamate
CID 19749249
[3-[(2-methoxy-3,6-dimethylacridin-9-yl)amino]phenyl]methyl N-propan-2-ylcarbamate
CID 19749128
[3-[(2-methoxy-7-methylacridin-9-yl)amino]phenyl]methyl N-propan-2-ylcarbamate
CID 19749301
[4-[(2-methoxy-3,6-dimethylacridin-9-yl)amino]phenyl]methanol
CID 19749170
2-[3-[(2,6-dimethylacridin-9-yl)amino]phenyl]ethyl N-methylcarbamate
CID 19749513
2-[3-[(2,3,6,7-tetramethoxyacridin-9-yl)amino]phenyl]ethyl N-methylcarbamate
CID 19749390
[3-[(2,3,7-trimethylacridin-9-yl)amino]phenyl]methyl N-methylcarbamate
CID 19749120
[3-[(2,3,7-trimethylacridin-9-yl)oxymethylamino]phenyl]methyl N-propan-2-ylcarbamate
CID 54570325
(2R,3S)-3-hydroxy-2-[2-(4-methylphenyl)ethoxycarbonylamino]butanoic acid
CID 86699909
[3-[(2-methoxy-6-methylacridin-9-yl)amino]phenyl]methyl N-methylcarbamate
CID 19749250

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-methoxy-2,7-dimethylacridin-9-yl)amino]phenyl]ethyl N-propan-2-ylcarbamate?
The IUPAC name of 2-[4-[(3-methoxy-2,7-dimethylacridin-9-yl)amino]phenyl]ethyl N-propan-2-ylcarbamate (CID 19749407) is 2-[4-[(3-methoxy-2,7-dimethylacridin-9-yl)amino]phenyl]ethyl N-propan-2-ylcarbamate.
What is the SMILES notation for 2-[4-[(3-methoxy-2,7-dimethylacridin-9-yl)amino]phenyl]ethyl N-propan-2-ylcarbamate?
The canonical SMILES for 2-[4-[(3-methoxy-2,7-dimethylacridin-9-yl)amino]phenyl]ethyl N-propan-2-ylcarbamate is COc1cc2nc3ccc(C)cc3c(Nc3ccc(CCOC(=O)NC(C)C)cc3)c2cc1C.
What is the InChIKey of 2-[4-[(3-methoxy-2,7-dimethylacridin-9-yl)amino]phenyl]ethyl N-propan-2-ylcarbamate?
The InChIKey is BPTHEFDQUVPRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-17(2)29-28(32)34-13-12-20-7-9-21(10-8-20)30-27-22-14-18(3)6-11-24(22)31-25-16-26(33-5)19(4)15-23(25)27/h6-11,14-17H,12-13H2,1-5H3,(H,29,32)(H,30,31).
What are the key properties of 2-[4-[(3-methoxy-2,7-dimethylacridin-9-yl)amino]phenyl]ethyl N-propan-2-ylcarbamate?
2-[4-[(3-methoxy-2,7-dimethylacridin-9-yl)amino]phenyl]ethyl N-propan-2-ylcarbamate has a molecular weight of 457.57 g/mol, XLogP of 6.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-methoxy-2,7-dimethylacridin-9-yl)amino]phenyl]ethyl N-propan-2-ylcarbamate is sourced from PubChem (CID 19749407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).