tert-butyl N-[[10-(hydroxymethyl)anthracen-9-yl]methyl]-N-methylcarbamate

C22H25NO3 — CID 86591329

IUPACtert-butyl N-[[10-(hydroxymethyl)anthracen-9-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1c2ccccc2c(CO)c2ccccc12)C(=O)OC(C)(C)C
InChIInChI=1S/C22H25NO3/c1-22(2,3)26-21(25)23(4)13-19-15-9-5-7-11-17(15)20(14-24)18-12-8-6-10-16(18)19/h5-12,24H,13-14H2,1-4H3
InChIKeyFGWLYIGHPXQMEW-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.85
Rot. Bonds3

About tert-butyl N-[[10-(hydroxymethyl)anthracen-9-yl]methyl]-N-methylcarbamate

tert-butyl N-[[10-(hydroxymethyl)anthracen-9-yl]methyl]-N-methylcarbamate (PubChem CID 86591329) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is tert-butyl N-[[10-(hydroxymethyl)anthracen-9-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[10-(hydroxymethyl)anthracen-9-yl]methyl]-N-methylcarbamate
PubChem CID86591329
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Nametert-butyl N-[[10-(hydroxymethyl)anthracen-9-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1c2ccccc2c(CO)c2ccccc12)C(=O)OC(C)(C)C
InChIInChI=1S/C22H25NO3/c1-22(2,3)26-21(25)23(4)13-19-15-9-5-7-11-17(15)20(14-24)18-12-8-6-10-16(18)19/h5-12,24H,13-14H2,1-4H3
InChIKeyFGWLYIGHPXQMEW-UHFFFAOYSA-N
XLogP4.85
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[[10-[[methyl-[5-[methyl-[[10-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anthracen-9-yl]methyl]amino]-5-oxopentanoyl]amino]methyl]anthracen-9-yl]methylamino]acetate
CID 87981440
tert-butyl N-[2-(hydroxymethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 121232071
2-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]propanoic acid
CID 107242371
4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 22450242
tert-butyl N-(2-amino-2-phenylethyl)-N-methylcarbamate
CID 67066123
tert-butyl N-[2-[benzyl(2-hydroxyethyl)amino]ethyl]-N-methylcarbamate
CID 156839816
2-[acetyl-[[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl]amino]acetic acid
CID 158273995
tert-butyl N-[(3-amino-2-hydroxyphenyl)methyl]-N-methylcarbamate
CID 169243691
tert-butyl N-[(3-cyano-2-fluorophenyl)methyl]-N-methylcarbamate
CID 83410756
tert-butyl N-(naphthalen-1-ylmethyl)-N-propan-2-ylcarbamate
CID 102492141
tert-butyl N-[2-[(2-bromophenyl)methyl-methylamino]ethyl]-N-methylcarbamate
CID 162438476
tert-butyl N-[(5-fluoro-2-pyridinyl)methyl]-N-methylcarbamate
CID 133059742

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[10-(hydroxymethyl)anthracen-9-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[10-(hydroxymethyl)anthracen-9-yl]methyl]-N-methylcarbamate (CID 86591329) is tert-butyl N-[[10-(hydroxymethyl)anthracen-9-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[10-(hydroxymethyl)anthracen-9-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[10-(hydroxymethyl)anthracen-9-yl]methyl]-N-methylcarbamate is CN(Cc1c2ccccc2c(CO)c2ccccc12)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[10-(hydroxymethyl)anthracen-9-yl]methyl]-N-methylcarbamate?
The InChIKey is FGWLYIGHPXQMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-22(2,3)26-21(25)23(4)13-19-15-9-5-7-11-17(15)20(14-24)18-12-8-6-10-16(18)19/h5-12,24H,13-14H2,1-4H3.
What are the key properties of tert-butyl N-[[10-(hydroxymethyl)anthracen-9-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[10-(hydroxymethyl)anthracen-9-yl]methyl]-N-methylcarbamate has a molecular weight of 351.45 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[10-(hydroxymethyl)anthracen-9-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 86591329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).