2-(N-butyl-3-ethoxyanilino)ethyl phenyl carbonate

C21H27NO4 — CID 54526782

IUPAC2-(N-butyl-3-ethoxyanilino)ethyl phenyl carbonate
SMILESCCCCN(CCOC(=O)Oc1ccccc1)c1cccc(OCC)c1
InChIInChI=1S/C21H27NO4/c1-3-5-14-22(18-10-9-13-20(17-18)24-4-2)15-16-25-21(23)26-19-11-7-6-8-12-19/h6-13,17H,3-5,14-16H2,1-2H3
InChIKeyYTRGVESMEKBOQQ-UHFFFAOYSA-N
MW357.45 g/mol
LogP4.91
Rot. Bonds10

About 2-(N-butyl-3-ethoxyanilino)ethyl phenyl carbonate

2-(N-butyl-3-ethoxyanilino)ethyl phenyl carbonate (PubChem CID 54526782) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is 2-(N-butyl-3-ethoxyanilino)ethyl phenyl carbonate.

Molecular Properties

Compound Name2-(N-butyl-3-ethoxyanilino)ethyl phenyl carbonate
PubChem CID54526782
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name2-(N-butyl-3-ethoxyanilino)ethyl phenyl carbonate
SMILESCCCCN(CCOC(=O)Oc1ccccc1)c1cccc(OCC)c1
InChIInChI=1S/C21H27NO4/c1-3-5-14-22(18-10-9-13-20(17-18)24-4-2)15-16-25-21(23)26-19-11-7-6-8-12-19/h6-13,17H,3-5,14-16H2,1-2H3
InChIKeyYTRGVESMEKBOQQ-UHFFFAOYSA-N
XLogP4.91
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[butyl(ethyl)amino]phenoxy]ethyl phenyl carbonate
CID 70632027
4-(N-butylanilino)butyl phenyl carbonate
CID 21419980
2-[N-(2-bromoethyl)anilino]ethyl phenyl carbonate
CID 54221914
2-(3-chloro-N-ethylanilino)ethyl (3-chlorophenyl) carbonate
CID 54060935
1-(3-ethoxy-N-methylanilino)ethyl phenyl carbonate
CID 70631943
2-(N-ethyl-3-methoxyanilino)ethyl (2-methylphenyl) carbonate
CID 54399203
2-[N-(2-formamidoethyl)anilino]ethyl phenyl carbonate
CID 21420240
1-(3-ethoxyphenyl)-1-propylurea
CID 3032093
2-(N-decylanilino)ethyl acetate
CID 70658915
2-(N-amino-3-butoxyanilino)acetic acid
CID 19829832
2-(2-ethoxyethoxy)ethyl phenyl carbonate
CID 118088520
1-(3-ethoxyphenyl)-1-ethylurea
CID 3032085

Frequently Asked Questions

What is the IUPAC name of 2-(N-butyl-3-ethoxyanilino)ethyl phenyl carbonate?
The IUPAC name of 2-(N-butyl-3-ethoxyanilino)ethyl phenyl carbonate (CID 54526782) is 2-(N-butyl-3-ethoxyanilino)ethyl phenyl carbonate.
What is the SMILES notation for 2-(N-butyl-3-ethoxyanilino)ethyl phenyl carbonate?
The canonical SMILES for 2-(N-butyl-3-ethoxyanilino)ethyl phenyl carbonate is CCCCN(CCOC(=O)Oc1ccccc1)c1cccc(OCC)c1.
What is the InChIKey of 2-(N-butyl-3-ethoxyanilino)ethyl phenyl carbonate?
The InChIKey is YTRGVESMEKBOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c1-3-5-14-22(18-10-9-13-20(17-18)24-4-2)15-16-25-21(23)26-19-11-7-6-8-12-19/h6-13,17H,3-5,14-16H2,1-2H3.
What are the key properties of 2-(N-butyl-3-ethoxyanilino)ethyl phenyl carbonate?
2-(N-butyl-3-ethoxyanilino)ethyl phenyl carbonate has a molecular weight of 357.45 g/mol, XLogP of 4.91, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-butyl-3-ethoxyanilino)ethyl phenyl carbonate is sourced from PubChem (CID 54526782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).