bromomethane;ethyl 4-[2-(diethylamino)propanoylamino]benzoate

C17H27BrN2O3 — CID 3026437

IUPACbromomethane;ethyl 4-[2-(diethylamino)propanoylamino]benzoate
SMILESCBr.CCOC(=O)c1ccc(NC(=O)C(C)N(CC)CC)cc1
InChIInChI=1S/C16H24N2O3.CH3Br/c1-5-18(6-2)12(4)15(19)17-14-10-8-13(9-11-14)16(20)21-7-3;1-2/h8-12H,5-7H2,1-4H3,(H,17,19);1H3
InChIKeyMALRBXRXEDSUHQ-UHFFFAOYSA-N
MW387.32 g/mol
LogP3.54
Rot. Bonds7

About bromomethane;ethyl 4-[2-(diethylamino)propanoylamino]benzoate

bromomethane;ethyl 4-[2-(diethylamino)propanoylamino]benzoate (PubChem CID 3026437) has the molecular formula C17H27BrN2O3 and a molecular weight of 387.32 g/mol. Its IUPAC name is bromomethane;ethyl 4-[2-(diethylamino)propanoylamino]benzoate.

Molecular Properties

Compound Namebromomethane;ethyl 4-[2-(diethylamino)propanoylamino]benzoate
PubChem CID3026437
Molecular FormulaC17H27BrN2O3
Molecular Weight387.32 g/mol
Exact Mass386.12
IUPAC Namebromomethane;ethyl 4-[2-(diethylamino)propanoylamino]benzoate
SMILESCBr.CCOC(=O)c1ccc(NC(=O)C(C)N(CC)CC)cc1
InChIInChI=1S/C16H24N2O3.CH3Br/c1-5-18(6-2)12(4)15(19)17-14-10-8-13(9-11-14)16(20)21-7-3;1-2/h8-12H,5-7H2,1-4H3,(H,17,19);1H3
InChIKeyMALRBXRXEDSUHQ-UHFFFAOYSA-N
XLogP3.54
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.32
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(diethylamino)-N-(4-methylphenyl)propanamide
CID 24843836
ethyl 4-(2-chloropropanoylamino)benzoate
CID 42599434
ethyl 4-[4-(2-methylpropanoylamino)anilino]benzoate
CID 112989351
ethyl 4-[[4-(2-methylpropanoylamino)benzoyl]amino]benzoate
CID 5236390
ethyl 4-(2-aminobutanoylamino)benzoate
CID 61252115
ethyl 4-[(2-amino-3-methoxypropanoyl)amino]benzoate
CID 81088417
ethyl 4-[[(2S)-2-(4-methylphenoxy)propanoyl]amino]benzoate
CID 837427
ethyl 4-(4-methylpentanoylamino)benzoate
CID 43404103
ethyl 4-[[(2S)-2-aminohexanoyl]amino]benzoate
CID 103830868
N-(4-aminophenyl)-2-[2-ethoxyethyl(ethyl)amino]propanamide
CID 63696461
ethyl 4-[[3-oxo-3-(4-propan-2-ylanilino)propanoyl]amino]benzoate
CID 108954393
ethyl 4-(4-acetamidophenyl)benzoate
CID 134688952

Frequently Asked Questions

What is the IUPAC name of bromomethane;ethyl 4-[2-(diethylamino)propanoylamino]benzoate?
The IUPAC name of bromomethane;ethyl 4-[2-(diethylamino)propanoylamino]benzoate (CID 3026437) is bromomethane;ethyl 4-[2-(diethylamino)propanoylamino]benzoate.
What is the SMILES notation for bromomethane;ethyl 4-[2-(diethylamino)propanoylamino]benzoate?
The canonical SMILES for bromomethane;ethyl 4-[2-(diethylamino)propanoylamino]benzoate is CBr.CCOC(=O)c1ccc(NC(=O)C(C)N(CC)CC)cc1.
What is the InChIKey of bromomethane;ethyl 4-[2-(diethylamino)propanoylamino]benzoate?
The InChIKey is MALRBXRXEDSUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3.CH3Br/c1-5-18(6-2)12(4)15(19)17-14-10-8-13(9-11-14)16(20)21-7-3;1-2/h8-12H,5-7H2,1-4H3,(H,17,19);1H3.
What are the key properties of bromomethane;ethyl 4-[2-(diethylamino)propanoylamino]benzoate?
bromomethane;ethyl 4-[2-(diethylamino)propanoylamino]benzoate has a molecular weight of 387.32 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethane;ethyl 4-[2-(diethylamino)propanoylamino]benzoate is sourced from PubChem (CID 3026437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).