[2-[[acetyl(methyl)amino]methyl]-9H-fluoren-9-yl]methyl N-(iodomethyl)-N-phenylcarbamate

C26H25IN2O3 — CID 90221747

IUPAC[2-[[acetyl(methyl)amino]methyl]-9H-fluoren-9-yl]methyl N-(iodomethyl)-N-phenylcarbamate
SMILESCC(=O)N(C)Cc1ccc2c(c1)C(COC(=O)N(CI)c1ccccc1)c1ccccc1-2
InChIInChI=1S/C26H25IN2O3/c1-18(30)28(2)15-19-12-13-23-21-10-6-7-11-22(21)25(24(23)14-19)16-32-26(31)29(17-27)20-8-4-3-5-9-20/h3-14,25H,15-17H2,1-2H3
InChIKeyNOUKLKTWLOMSQZ-UHFFFAOYSA-N
MW540.40 g/mol
LogP5.81
Rot. Bonds6

About [2-[[acetyl(methyl)amino]methyl]-9H-fluoren-9-yl]methyl N-(iodomethyl)-N-phenylcarbamate

[2-[[acetyl(methyl)amino]methyl]-9H-fluoren-9-yl]methyl N-(iodomethyl)-N-phenylcarbamate (PubChem CID 90221747) has the molecular formula C26H25IN2O3 and a molecular weight of 540.40 g/mol. Its IUPAC name is [2-[[acetyl(methyl)amino]methyl]-9H-fluoren-9-yl]methyl N-(iodomethyl)-N-phenylcarbamate.

Molecular Properties

Compound Name[2-[[acetyl(methyl)amino]methyl]-9H-fluoren-9-yl]methyl N-(iodomethyl)-N-phenylcarbamate
PubChem CID90221747
Molecular FormulaC26H25IN2O3
Molecular Weight540.40 g/mol
Exact Mass540.09
IUPAC Name[2-[[acetyl(methyl)amino]methyl]-9H-fluoren-9-yl]methyl N-(iodomethyl)-N-phenylcarbamate
SMILESCC(=O)N(C)Cc1ccc2c(c1)C(COC(=O)N(CI)c1ccccc1)c1ccccc1-2
InChIInChI=1S/C26H25IN2O3/c1-18(30)28(2)15-19-12-13-23-21-10-6-7-11-22(21)25(24(23)14-19)16-32-26(31)29(17-27)20-8-4-3-5-9-20/h3-14,25H,15-17H2,1-2H3
InChIKeyNOUKLKTWLOMSQZ-UHFFFAOYSA-N
XLogP5.81
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.40
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

[2-[[acetyl(methyl)amino]methyl]-9H-fluoren-9-yl]methyl N-(chloromethyl)-N-phenylcarbamate
CID 90221745
9H-fluoren-9-ylmethyl N-phenyl-N-trimethylsilylcarbamate
CID 54486413
9H-fluoren-9-ylmethyl N-amino-N-phenylcarbamate
CID 155637511
9H-fluoren-9-ylmethyl N-amino-N-methylcarbamate
CID 10563828
9H-fluoren-9-ylmethyl N-phenyl-N-propanoylcarbamate
CID 54097976
2-[N-(9H-fluoren-9-ylmethoxycarbonyl)-3-hydroxyanilino]acetic acid
CID 68802627
N-[2-(4-aminophenyl)ethyl]-N-[(4-aminophenyl)methyl]acetamide;9H-fluoren-9-ylmethyl N-[2-(4-aminophenyl)ethyl]-N-[(4-aminophenyl)methyl]carbamate
CID 162190536
(2R)-2-[N-(9H-fluoren-9-ylmethoxycarbonyl)anilino]-2-phenylpropanoic acid
CID 67594296
9H-fluoren-9-ylmethyl N-hydroxy-N-propylcarbamate
CID 86810454
9H-fluoren-9-ylmethyl N-[(4-chlorophenyl)methyl]-N-(4-formylphenyl)carbamate
CID 139466247
9H-fluoren-9-ylmethyl N-[[4-(dimethylamino)phenyl]methyl]-N-piperidin-4-ylcarbamate
CID 166019980
3-[2-[(4-aminophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]phenyl]pyrrolidine-1-carboxylic acid
CID 175908789

Frequently Asked Questions

What is the IUPAC name of [2-[[acetyl(methyl)amino]methyl]-9H-fluoren-9-yl]methyl N-(iodomethyl)-N-phenylcarbamate?
The IUPAC name of [2-[[acetyl(methyl)amino]methyl]-9H-fluoren-9-yl]methyl N-(iodomethyl)-N-phenylcarbamate (CID 90221747) is [2-[[acetyl(methyl)amino]methyl]-9H-fluoren-9-yl]methyl N-(iodomethyl)-N-phenylcarbamate.
What is the SMILES notation for [2-[[acetyl(methyl)amino]methyl]-9H-fluoren-9-yl]methyl N-(iodomethyl)-N-phenylcarbamate?
The canonical SMILES for [2-[[acetyl(methyl)amino]methyl]-9H-fluoren-9-yl]methyl N-(iodomethyl)-N-phenylcarbamate is CC(=O)N(C)Cc1ccc2c(c1)C(COC(=O)N(CI)c1ccccc1)c1ccccc1-2.
What is the InChIKey of [2-[[acetyl(methyl)amino]methyl]-9H-fluoren-9-yl]methyl N-(iodomethyl)-N-phenylcarbamate?
The InChIKey is NOUKLKTWLOMSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25IN2O3/c1-18(30)28(2)15-19-12-13-23-21-10-6-7-11-22(21)25(24(23)14-19)16-32-26(31)29(17-27)20-8-4-3-5-9-20/h3-14,25H,15-17H2,1-2H3.
What are the key properties of [2-[[acetyl(methyl)amino]methyl]-9H-fluoren-9-yl]methyl N-(iodomethyl)-N-phenylcarbamate?
[2-[[acetyl(methyl)amino]methyl]-9H-fluoren-9-yl]methyl N-(iodomethyl)-N-phenylcarbamate has a molecular weight of 540.40 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[acetyl(methyl)amino]methyl]-9H-fluoren-9-yl]methyl N-(iodomethyl)-N-phenylcarbamate is sourced from PubChem (CID 90221747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).