[3-[(2-methoxy-3,6-dimethylacridin-9-yl)amino]phenyl]methyl N-propan-2-ylcarbamate

C27H29N3O3 — CID 19749128

IUPAC[3-[(2-methoxy-3,6-dimethylacridin-9-yl)amino]phenyl]methyl N-propan-2-ylcarbamate
SMILESCOc1cc2c(Nc3cccc(COC(=O)NC(C)C)c3)c3ccc(C)cc3nc2cc1C
InChIInChI=1S/C27H29N3O3/c1-16(2)28-27(31)33-15-19-7-6-8-20(13-19)29-26-21-10-9-17(3)11-23(21)30-24-12-18(4)25(32-5)14-22(24)26/h6-14,16H,15H2,1-5H3,(H,28,31)(H,29,30)
InChIKeyRAVNAOGKEFNOBO-UHFFFAOYSA-N
MW443.55 g/mol
LogP6.39
Rot. Bonds6

About [3-[(2-methoxy-3,6-dimethylacridin-9-yl)amino]phenyl]methyl N-propan-2-ylcarbamate

[3-[(2-methoxy-3,6-dimethylacridin-9-yl)amino]phenyl]methyl N-propan-2-ylcarbamate (PubChem CID 19749128) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is [3-[(2-methoxy-3,6-dimethylacridin-9-yl)amino]phenyl]methyl N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[3-[(2-methoxy-3,6-dimethylacridin-9-yl)amino]phenyl]methyl N-propan-2-ylcarbamate
PubChem CID19749128
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name[3-[(2-methoxy-3,6-dimethylacridin-9-yl)amino]phenyl]methyl N-propan-2-ylcarbamate
SMILESCOc1cc2c(Nc3cccc(COC(=O)NC(C)C)c3)c3ccc(C)cc3nc2cc1C
InChIInChI=1S/C27H29N3O3/c1-16(2)28-27(31)33-15-19-7-6-8-20(13-19)29-26-21-10-9-17(3)11-23(21)30-24-12-18(4)25(32-5)14-22(24)26/h6-14,16H,15H2,1-5H3,(H,28,31)(H,29,30)
InChIKeyRAVNAOGKEFNOBO-UHFFFAOYSA-N
XLogP6.39
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 56.39
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

[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-6-methylacridin-9-yl)amino]phenyl]methyl N-methylcarbamate
CID 19749250
[3-[(2,3,7-trimethylacridin-9-yl)oxymethylamino]phenyl]methyl N-propan-2-ylcarbamate
CID 54570325
[4-[(3,6-dimethoxyacridin-9-yl)amino]phenyl]methyl N-propan-2-ylcarbamate
CID 19749280
2-[4-[(2-methoxy-3,6-dimethylacridin-9-yl)amino]phenyl]ethyl N-methylcarbamate
CID 19749338
[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-[4-[(6-methoxy-2-methylacridin-9-yl)amino]phenyl]ethyl N-propan-2-ylcarbamate
CID 19749369
[3-[(3,6-dimethylacridin-9-yl)amino]phenyl]methanol
CID 19749143
[3-[(3-methoxyacridin-9-yl)amino]phenyl]methyl N-methylcarbamate
CID 19749110
2-[3-[(2,3,6,7-tetramethoxyacridin-9-yl)amino]phenyl]ethyl N-methylcarbamate
CID 19749390

Frequently Asked Questions

What is the IUPAC name of [3-[(2-methoxy-3,6-dimethylacridin-9-yl)amino]phenyl]methyl N-propan-2-ylcarbamate?
The IUPAC name of [3-[(2-methoxy-3,6-dimethylacridin-9-yl)amino]phenyl]methyl N-propan-2-ylcarbamate (CID 19749128) is [3-[(2-methoxy-3,6-dimethylacridin-9-yl)amino]phenyl]methyl N-propan-2-ylcarbamate.
What is the SMILES notation for [3-[(2-methoxy-3,6-dimethylacridin-9-yl)amino]phenyl]methyl N-propan-2-ylcarbamate?
The canonical SMILES for [3-[(2-methoxy-3,6-dimethylacridin-9-yl)amino]phenyl]methyl N-propan-2-ylcarbamate is COc1cc2c(Nc3cccc(COC(=O)NC(C)C)c3)c3ccc(C)cc3nc2cc1C.
What is the InChIKey of [3-[(2-methoxy-3,6-dimethylacridin-9-yl)amino]phenyl]methyl N-propan-2-ylcarbamate?
The InChIKey is RAVNAOGKEFNOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-16(2)28-27(31)33-15-19-7-6-8-20(13-19)29-26-21-10-9-17(3)11-23(21)30-24-12-18(4)25(32-5)14-22(24)26/h6-14,16H,15H2,1-5H3,(H,28,31)(H,29,30).
What are the key properties of [3-[(2-methoxy-3,6-dimethylacridin-9-yl)amino]phenyl]methyl N-propan-2-ylcarbamate?
[3-[(2-methoxy-3,6-dimethylacridin-9-yl)amino]phenyl]methyl N-propan-2-ylcarbamate has a molecular weight of 443.55 g/mol, XLogP of 6.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-methoxy-3,6-dimethylacridin-9-yl)amino]phenyl]methyl N-propan-2-ylcarbamate is sourced from PubChem (CID 19749128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).