2-[(3-bromobenzoyl)amino]ethyl N-phenylcarbamate

C16H15BrN2O3 — CID 3605016

IUPAC2-[(3-bromobenzoyl)amino]ethyl N-phenylcarbamate
SMILESO=C(Nc1ccccc1)OCCNC(=O)c1cccc(Br)c1
InChIInChI=1S/C16H15BrN2O3/c17-13-6-4-5-12(11-13)15(20)18-9-10-22-16(21)19-14-7-2-1-3-8-14/h1-8,11H,9-10H2,(H,18,20)(H,19,21)
InChIKeyMQVLTEHCDXJJBH-UHFFFAOYSA-N
MW363.21 g/mol
LogP3.43
Rot. Bonds5

About 2-[(3-bromobenzoyl)amino]ethyl N-phenylcarbamate

2-[(3-bromobenzoyl)amino]ethyl N-phenylcarbamate (PubChem CID 3605016) has the molecular formula C16H15BrN2O3 and a molecular weight of 363.21 g/mol. Its IUPAC name is 2-[(3-bromobenzoyl)amino]ethyl N-phenylcarbamate.

Molecular Properties

Compound Name2-[(3-bromobenzoyl)amino]ethyl N-phenylcarbamate
PubChem CID3605016
Molecular FormulaC16H15BrN2O3
Molecular Weight363.21 g/mol
Exact Mass362.03
IUPAC Name2-[(3-bromobenzoyl)amino]ethyl N-phenylcarbamate
SMILESO=C(Nc1ccccc1)OCCNC(=O)c1cccc(Br)c1
InChIInChI=1S/C16H15BrN2O3/c17-13-6-4-5-12(11-13)15(20)18-9-10-22-16(21)19-14-7-2-1-3-8-14/h1-8,11H,9-10H2,(H,18,20)(H,19,21)
InChIKeyMQVLTEHCDXJJBH-UHFFFAOYSA-N
XLogP3.43
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.21
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromobenzoyl)amino]ethyl N-phenylcarbamate?
The IUPAC name of 2-[(3-bromobenzoyl)amino]ethyl N-phenylcarbamate (CID 3605016) is 2-[(3-bromobenzoyl)amino]ethyl N-phenylcarbamate.
What is the SMILES notation for 2-[(3-bromobenzoyl)amino]ethyl N-phenylcarbamate?
The canonical SMILES for 2-[(3-bromobenzoyl)amino]ethyl N-phenylcarbamate is O=C(Nc1ccccc1)OCCNC(=O)c1cccc(Br)c1.
What is the InChIKey of 2-[(3-bromobenzoyl)amino]ethyl N-phenylcarbamate?
The InChIKey is MQVLTEHCDXJJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O3/c17-13-6-4-5-12(11-13)15(20)18-9-10-22-16(21)19-14-7-2-1-3-8-14/h1-8,11H,9-10H2,(H,18,20)(H,19,21).
What are the key properties of 2-[(3-bromobenzoyl)amino]ethyl N-phenylcarbamate?
2-[(3-bromobenzoyl)amino]ethyl N-phenylcarbamate has a molecular weight of 363.21 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromobenzoyl)amino]ethyl N-phenylcarbamate is sourced from PubChem (CID 3605016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).