1,3-dibromopropan-2-yl N-(3,4-diethoxyphenyl)carbamate

C14H19Br2NO4 — CID 13421201

IUPAC1,3-dibromopropan-2-yl N-(3,4-diethoxyphenyl)carbamate
SMILESCCOc1ccc(NC(=O)OC(CBr)CBr)cc1OCC
InChIInChI=1S/C14H19Br2NO4/c1-3-19-12-6-5-10(7-13(12)20-4-2)17-14(18)21-11(8-15)9-16/h5-7,11H,3-4,8-9H2,1-2H3,(H,17,18)
InChIKeyZZSDDLHPHNWAHY-UHFFFAOYSA-N
MW425.12 g/mol
LogP4.19
Rot. Bonds8

About 1,3-dibromopropan-2-yl N-(3,4-diethoxyphenyl)carbamate

1,3-dibromopropan-2-yl N-(3,4-diethoxyphenyl)carbamate (PubChem CID 13421201) has the molecular formula C14H19Br2NO4 and a molecular weight of 425.12 g/mol. Its IUPAC name is 1,3-dibromopropan-2-yl N-(3,4-diethoxyphenyl)carbamate.

Molecular Properties

Compound Name1,3-dibromopropan-2-yl N-(3,4-diethoxyphenyl)carbamate
PubChem CID13421201
Molecular FormulaC14H19Br2NO4
Molecular Weight425.12 g/mol
Exact Mass422.97
IUPAC Name1,3-dibromopropan-2-yl N-(3,4-diethoxyphenyl)carbamate
SMILESCCOc1ccc(NC(=O)OC(CBr)CBr)cc1OCC
InChIInChI=1S/C14H19Br2NO4/c1-3-19-12-6-5-10(7-13(12)20-4-2)17-14(18)21-11(8-15)9-16/h5-7,11H,3-4,8-9H2,1-2H3,(H,17,18)
InChIKeyZZSDDLHPHNWAHY-UHFFFAOYSA-N
XLogP4.19
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.12
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,3-dibromopropan-2-yl N-(3,4-diethoxyphenyl)carbamate 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-[(3,4-diethoxyphenyl)carbamoyloxy]propanoic acid
CID 86079719
N-(3,4-diethoxyphenyl)acetamide
CID 13120229
2-bromo-N-(3,4-diethoxyphenyl)butanamide
CID 62854269
N-(3,4-diethoxyphenyl)-2-sulfanylacetamide
CID 60650095
2-(4-bromoanilino)-N-(3,4-diethoxyphenyl)acetamide
CID 9080322
N-(3,4-diethoxyphenyl)prop-2-enamide
CID 43616319
N-(3,4-diethoxyphenyl)-2-(methylamino)acetamide
CID 2452186
N-(3,4-diethoxyphenyl)-3-(ethylamino)-2-methylpropanamide
CID 62853227
[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium
CID 2452185
N'-tert-butyl-N-(3,4-diethoxyphenyl)oxamide
CID 108506834
N-(3,4-diethoxyphenyl)-2,2,3,3-tetrafluoropropanamide
CID 103731975
2-[(3,4-diethoxyphenyl)carbamoylamino]propanoic acid
CID 61186187

Frequently Asked Questions

What is the IUPAC name of 1,3-dibromopropan-2-yl N-(3,4-diethoxyphenyl)carbamate?
The IUPAC name of 1,3-dibromopropan-2-yl N-(3,4-diethoxyphenyl)carbamate (CID 13421201) is 1,3-dibromopropan-2-yl N-(3,4-diethoxyphenyl)carbamate.
What is the SMILES notation for 1,3-dibromopropan-2-yl N-(3,4-diethoxyphenyl)carbamate?
The canonical SMILES for 1,3-dibromopropan-2-yl N-(3,4-diethoxyphenyl)carbamate is CCOc1ccc(NC(=O)OC(CBr)CBr)cc1OCC.
What is the InChIKey of 1,3-dibromopropan-2-yl N-(3,4-diethoxyphenyl)carbamate?
The InChIKey is ZZSDDLHPHNWAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Br2NO4/c1-3-19-12-6-5-10(7-13(12)20-4-2)17-14(18)21-11(8-15)9-16/h5-7,11H,3-4,8-9H2,1-2H3,(H,17,18).
What are the key properties of 1,3-dibromopropan-2-yl N-(3,4-diethoxyphenyl)carbamate?
1,3-dibromopropan-2-yl N-(3,4-diethoxyphenyl)carbamate has a molecular weight of 425.12 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromopropan-2-yl N-(3,4-diethoxyphenyl)carbamate is sourced from PubChem (CID 13421201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).