2-(N-methylanilino)ethyl (4-phenylphenyl) carbonate

C22H21NO3 — CID 54270905

IUPAC2-(N-methylanilino)ethyl (4-phenylphenyl) carbonate
SMILESCN(CCOC(=O)Oc1ccc(-c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C22H21NO3/c1-23(20-10-6-3-7-11-20)16-17-25-22(24)26-21-14-12-19(13-15-21)18-8-4-2-5-9-18/h2-15H,16-17H2,1H3
InChIKeyRKAXYFVLLUIJQY-UHFFFAOYSA-N
MW347.41 g/mol
LogP5.01
Rot. Bonds6

About 2-(N-methylanilino)ethyl (4-phenylphenyl) carbonate

2-(N-methylanilino)ethyl (4-phenylphenyl) carbonate (PubChem CID 54270905) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is 2-(N-methylanilino)ethyl (4-phenylphenyl) carbonate.

Molecular Properties

Compound Name2-(N-methylanilino)ethyl (4-phenylphenyl) carbonate
PubChem CID54270905
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Name2-(N-methylanilino)ethyl (4-phenylphenyl) carbonate
SMILESCN(CCOC(=O)Oc1ccc(-c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C22H21NO3/c1-23(20-10-6-3-7-11-20)16-17-25-22(24)26-21-14-12-19(13-15-21)18-8-4-2-5-9-18/h2-15H,16-17H2,1H3
InChIKeyRKAXYFVLLUIJQY-UHFFFAOYSA-N
XLogP5.01
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.41
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-[2-(4-phenylphenoxy)ethyl]aniline
CID 54260690
2-[N-(2-bromoethyl)anilino]ethyl phenyl carbonate
CID 54221914
[4-(4-phenoxycarbonyloxyphenyl)phenyl] phenyl carbonate
CID 143295310
2-(N-methylanilino)ethyl naphthalene-2-carboxylate
CID 70658913
(4-ethylphenyl) (4-phenylphenyl) carbonate
CID 118690250
[4-[3-(N-methylanilino)propoxy]phenyl] N-methylcarbamate
CID 169013825
4-(N-butylanilino)butyl phenyl carbonate
CID 21419980
(dimethylamino)methyl phenyl carbonate
CID 59882405
[4-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl] acetate
CID 163460715
2-(N-methylanilino)ethyl 4-propanoylbenzoate
CID 59444962
2-[N-(2-formamidoethyl)anilino]ethyl phenyl carbonate
CID 21420240
(4-phenylphenyl) prop-1-en-2-yl carbonate
CID 167089525

Frequently Asked Questions

What is the IUPAC name of 2-(N-methylanilino)ethyl (4-phenylphenyl) carbonate?
The IUPAC name of 2-(N-methylanilino)ethyl (4-phenylphenyl) carbonate (CID 54270905) is 2-(N-methylanilino)ethyl (4-phenylphenyl) carbonate.
What is the SMILES notation for 2-(N-methylanilino)ethyl (4-phenylphenyl) carbonate?
The canonical SMILES for 2-(N-methylanilino)ethyl (4-phenylphenyl) carbonate is CN(CCOC(=O)Oc1ccc(-c2ccccc2)cc1)c1ccccc1.
What is the InChIKey of 2-(N-methylanilino)ethyl (4-phenylphenyl) carbonate?
The InChIKey is RKAXYFVLLUIJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3/c1-23(20-10-6-3-7-11-20)16-17-25-22(24)26-21-14-12-19(13-15-21)18-8-4-2-5-9-18/h2-15H,16-17H2,1H3.
What are the key properties of 2-(N-methylanilino)ethyl (4-phenylphenyl) carbonate?
2-(N-methylanilino)ethyl (4-phenylphenyl) carbonate has a molecular weight of 347.41 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-methylanilino)ethyl (4-phenylphenyl) carbonate is sourced from PubChem (CID 54270905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).