[3-[(2,3,7-trimethylacridin-9-yl)oxymethylamino]phenyl]methyl N-propan-2-ylcarbamate

C28H31N3O3 — CID 54570325

IUPAC[3-[(2,3,7-trimethylacridin-9-yl)oxymethylamino]phenyl]methyl N-propan-2-ylcarbamate
SMILESCc1ccc2nc3cc(C)c(C)cc3c(OCNc3cccc(COC(=O)NC(C)C)c3)c2c1
InChIInChI=1S/C28H31N3O3/c1-17(2)30-28(32)33-15-21-7-6-8-22(14-21)29-16-34-27-23-11-18(3)9-10-25(23)31-26-13-20(5)19(4)12-24(26)27/h6-14,17,29H,15-16H2,1-5H3,(H,30,32)
InChIKeyZWUIOHMPNVFFJY-UHFFFAOYSA-N
MW457.57 g/mol
LogP6.40
Rot. Bonds7

About [3-[(2,3,7-trimethylacridin-9-yl)oxymethylamino]phenyl]methyl N-propan-2-ylcarbamate

[3-[(2,3,7-trimethylacridin-9-yl)oxymethylamino]phenyl]methyl N-propan-2-ylcarbamate (PubChem CID 54570325) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is [3-[(2,3,7-trimethylacridin-9-yl)oxymethylamino]phenyl]methyl N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[3-[(2,3,7-trimethylacridin-9-yl)oxymethylamino]phenyl]methyl N-propan-2-ylcarbamate
PubChem CID54570325
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC Name[3-[(2,3,7-trimethylacridin-9-yl)oxymethylamino]phenyl]methyl N-propan-2-ylcarbamate
SMILESCc1ccc2nc3cc(C)c(C)cc3c(OCNc3cccc(COC(=O)NC(C)C)c3)c2c1
InChIInChI=1S/C28H31N3O3/c1-17(2)30-28(32)33-15-21-7-6-8-22(14-21)29-16-34-27-23-11-18(3)9-10-25(23)31-26-13-20(5)19(4)12-24(26)27/h6-14,17,29H,15-16H2,1-5H3,(H,30,32)
InChIKeyZWUIOHMPNVFFJY-UHFFFAOYSA-N
XLogP6.40
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 ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

[3-[(2-methoxy-7-methylacridin-9-yl)amino]phenyl]methyl N-propan-2-ylcarbamate
CID 19749301
[3-[(2,3,7-trimethylacridin-9-yl)amino]phenyl]methyl N-methylcarbamate
CID 19749120
[3-[(2-methoxy-3,6-dimethylacridin-9-yl)amino]phenyl]methyl N-propan-2-ylcarbamate
CID 19749128
2-[(3-methylphenyl)methoxycarbonylamino]propanoic acid
CID 90066967
[3-[(2-methoxy-6-methylacridin-9-yl)amino]phenyl]methyl N-methylcarbamate
CID 19749250
benzyl N-[(2S)-1-(3-methylphenyl)-1-oxopropan-2-yl]carbamate
CID 101373667
(3-methoxyphenyl)methyl N-propan-2-ylcarbamate
CID 23548690
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
2-[4-[(6-methoxy-2-methylacridin-9-yl)amino]phenyl]ethyl N-propan-2-ylcarbamate
CID 19749369
benzyl N-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 23822673
[4-[(3,6-dimethoxyacridin-9-yl)amino]phenyl]methyl N-propan-2-ylcarbamate
CID 19749280

Frequently Asked Questions

What is the IUPAC name of [3-[(2,3,7-trimethylacridin-9-yl)oxymethylamino]phenyl]methyl N-propan-2-ylcarbamate?
The IUPAC name of [3-[(2,3,7-trimethylacridin-9-yl)oxymethylamino]phenyl]methyl N-propan-2-ylcarbamate (CID 54570325) is [3-[(2,3,7-trimethylacridin-9-yl)oxymethylamino]phenyl]methyl N-propan-2-ylcarbamate.
What is the SMILES notation for [3-[(2,3,7-trimethylacridin-9-yl)oxymethylamino]phenyl]methyl N-propan-2-ylcarbamate?
The canonical SMILES for [3-[(2,3,7-trimethylacridin-9-yl)oxymethylamino]phenyl]methyl N-propan-2-ylcarbamate is Cc1ccc2nc3cc(C)c(C)cc3c(OCNc3cccc(COC(=O)NC(C)C)c3)c2c1.
What is the InChIKey of [3-[(2,3,7-trimethylacridin-9-yl)oxymethylamino]phenyl]methyl N-propan-2-ylcarbamate?
The InChIKey is ZWUIOHMPNVFFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-17(2)30-28(32)33-15-21-7-6-8-22(14-21)29-16-34-27-23-11-18(3)9-10-25(23)31-26-13-20(5)19(4)12-24(26)27/h6-14,17,29H,15-16H2,1-5H3,(H,30,32).
What are the key properties of [3-[(2,3,7-trimethylacridin-9-yl)oxymethylamino]phenyl]methyl N-propan-2-ylcarbamate?
[3-[(2,3,7-trimethylacridin-9-yl)oxymethylamino]phenyl]methyl N-propan-2-ylcarbamate has a molecular weight of 457.57 g/mol, XLogP of 6.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2,3,7-trimethylacridin-9-yl)oxymethylamino]phenyl]methyl N-propan-2-ylcarbamate is sourced from PubChem (CID 54570325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).