2-[3-[(2-formylimidazol-1-yl)methyl]-2-methylphenoxy]ethyl N-phenylcarbamate

C21H21N3O4 — CID 142063358

IUPAC2-[3-[(2-formylimidazol-1-yl)methyl]-2-methylphenoxy]ethyl N-phenylcarbamate
SMILESCc1c(Cn2ccnc2C=O)cccc1OCCOC(=O)Nc1ccccc1
InChIInChI=1S/C21H21N3O4/c1-16-17(14-24-11-10-22-20(24)15-25)6-5-9-19(16)27-12-13-28-21(26)23-18-7-3-2-4-8-18/h2-11,15H,12-14H2,1H3,(H,23,26)
InChIKeyNIKKDKBXAHZBIP-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.68
Rot. Bonds8

About 2-[3-[(2-formylimidazol-1-yl)methyl]-2-methylphenoxy]ethyl N-phenylcarbamate

2-[3-[(2-formylimidazol-1-yl)methyl]-2-methylphenoxy]ethyl N-phenylcarbamate (PubChem CID 142063358) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-[3-[(2-formylimidazol-1-yl)methyl]-2-methylphenoxy]ethyl N-phenylcarbamate.

Molecular Properties

Compound Name2-[3-[(2-formylimidazol-1-yl)methyl]-2-methylphenoxy]ethyl N-phenylcarbamate
PubChem CID142063358
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name2-[3-[(2-formylimidazol-1-yl)methyl]-2-methylphenoxy]ethyl N-phenylcarbamate
SMILESCc1c(Cn2ccnc2C=O)cccc1OCCOC(=O)Nc1ccccc1
InChIInChI=1S/C21H21N3O4/c1-16-17(14-24-11-10-22-20(24)15-25)6-5-9-19(16)27-12-13-28-21(26)23-18-7-3-2-4-8-18/h2-11,15H,12-14H2,1H3,(H,23,26)
InChIKeyNIKKDKBXAHZBIP-UHFFFAOYSA-N
XLogP3.68
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-[(2-formylimidazol-1-yl)methyl]-2-methylphenoxy]ethyl N-phenylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-methyl-3-[(2-propylimidazol-1-yl)methyl]phenyl]sulfanylethyl N-phenylcarbamate
CID 10112190
2-[2-[(2-formylimidazol-1-yl)methyl]phenyl]acetic acid
CID 115463139
2-[2-methyl-3-(purin-9-ylmethyl)phenyl]sulfanylethyl N-phenylcarbamate
CID 70250729
N-[1-[[2-methyl-3-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]ethoxy]phenyl]methyl]imidazol-2-yl]acetamide
CID 142063415
2-(2-formylimidazol-1-yl)-N-(3-methoxyphenyl)acetamide
CID 62223154
2-[2-(phenylcarbamoyloxy)ethoxy]ethyl N-phenylcarbamate
CID 4644419
3-methylbutyl N-phenylcarbamate
CID 69480810
2-ethoxyethyl N-phenylcarbamate
CID 4101389
2-(2,4-dibromophenoxy)ethyl N-phenylcarbamate
CID 2244794
2-(2-benzylphenoxy)-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]acetamide
CID 56578005
2-(2-chlorophenoxy)ethyl N-(3-chlorophenyl)carbamate
CID 2244784
N-(3-fluorophenyl)-2-(2-formylimidazol-1-yl)acetamide
CID 62222625

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-formylimidazol-1-yl)methyl]-2-methylphenoxy]ethyl N-phenylcarbamate?
The IUPAC name of 2-[3-[(2-formylimidazol-1-yl)methyl]-2-methylphenoxy]ethyl N-phenylcarbamate (CID 142063358) is 2-[3-[(2-formylimidazol-1-yl)methyl]-2-methylphenoxy]ethyl N-phenylcarbamate.
What is the SMILES notation for 2-[3-[(2-formylimidazol-1-yl)methyl]-2-methylphenoxy]ethyl N-phenylcarbamate?
The canonical SMILES for 2-[3-[(2-formylimidazol-1-yl)methyl]-2-methylphenoxy]ethyl N-phenylcarbamate is Cc1c(Cn2ccnc2C=O)cccc1OCCOC(=O)Nc1ccccc1.
What is the InChIKey of 2-[3-[(2-formylimidazol-1-yl)methyl]-2-methylphenoxy]ethyl N-phenylcarbamate?
The InChIKey is NIKKDKBXAHZBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-16-17(14-24-11-10-22-20(24)15-25)6-5-9-19(16)27-12-13-28-21(26)23-18-7-3-2-4-8-18/h2-11,15H,12-14H2,1H3,(H,23,26).
What are the key properties of 2-[3-[(2-formylimidazol-1-yl)methyl]-2-methylphenoxy]ethyl N-phenylcarbamate?
2-[3-[(2-formylimidazol-1-yl)methyl]-2-methylphenoxy]ethyl N-phenylcarbamate has a molecular weight of 379.42 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-formylimidazol-1-yl)methyl]-2-methylphenoxy]ethyl N-phenylcarbamate is sourced from PubChem (CID 142063358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).