ethyl 3-[(4-bromophenyl)carbamoyl-(2-methylpropyl)amino]propanoate

C16H23BrN2O3 — CID 42697945

IUPACethyl 3-[(4-bromophenyl)carbamoyl-(2-methylpropyl)amino]propanoate
SMILESCCOC(=O)CCN(CC(C)C)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C16H23BrN2O3/c1-4-22-15(20)9-10-19(11-12(2)3)16(21)18-14-7-5-13(17)6-8-14/h5-8,12H,4,9-11H2,1-3H3,(H,18,21)
InChIKeyZHFMQTSWTQEFHM-UHFFFAOYSA-N
MW371.28 g/mol
LogP3.89
Rot. Bonds7

About ethyl 3-[(4-bromophenyl)carbamoyl-(2-methylpropyl)amino]propanoate

ethyl 3-[(4-bromophenyl)carbamoyl-(2-methylpropyl)amino]propanoate (PubChem CID 42697945) has the molecular formula C16H23BrN2O3 and a molecular weight of 371.28 g/mol. Its IUPAC name is ethyl 3-[(4-bromophenyl)carbamoyl-(2-methylpropyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(4-bromophenyl)carbamoyl-(2-methylpropyl)amino]propanoate
PubChem CID42697945
Molecular FormulaC16H23BrN2O3
Molecular Weight371.28 g/mol
Exact Mass370.09
IUPAC Nameethyl 3-[(4-bromophenyl)carbamoyl-(2-methylpropyl)amino]propanoate
SMILESCCOC(=O)CCN(CC(C)C)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C16H23BrN2O3/c1-4-22-15(20)9-10-19(11-12(2)3)16(21)18-14-7-5-13(17)6-8-14/h5-8,12H,4,9-11H2,1-3H3,(H,18,21)
InChIKeyZHFMQTSWTQEFHM-UHFFFAOYSA-N
XLogP3.89
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.28
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-[butan-2-yl-[(4-methoxyphenyl)carbamoyl]amino]propanoate
CID 42697968
ethyl 3-[benzyl(naphthalen-2-ylcarbamoyl)amino]propanoate
CID 3845374
ethyl 5-(4-bromoanilino)-6-oxohex-5-enoate
CID 176533165
N-(4-bromophenyl)-4-methylpentanamide
CID 28780538
5-[[ethyl(2-methylpropyl)carbamoyl]amino]-2-methylbenzoic acid
CID 63653720
ethyl 4-[4-(3-methylbutanoylamino)anilino]-4-oxobutanoate
CID 17193984
1-(3,3-diphenylpropyl)-3-(4-methylphenyl)-1-(2-methylpropyl)urea
CID 69028236
ethyl 3-[benzyl-[(4-bromo-2-fluorophenyl)carbamoyl]amino]propanoate
CID 4989631
ethyl 1-[3-[(4-bromophenyl)carbamoyl-(2-phenylethyl)amino]propanoyl]piperidine-3-carboxylate
CID 42700160
ethyl 2-[(4-chlorophenyl)carbamoyl-ethylamino]acetate
CID 54900426
1-(3,3-diphenylpropyl)-1-(2-methylpropyl)-3-(4-phenoxyphenyl)urea
CID 69028216
1-(2-cyanoethyl)-3-(4-fluorophenyl)-1-(2-methylpropyl)urea
CID 54940564

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-bromophenyl)carbamoyl-(2-methylpropyl)amino]propanoate?
The IUPAC name of ethyl 3-[(4-bromophenyl)carbamoyl-(2-methylpropyl)amino]propanoate (CID 42697945) is ethyl 3-[(4-bromophenyl)carbamoyl-(2-methylpropyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[(4-bromophenyl)carbamoyl-(2-methylpropyl)amino]propanoate?
The canonical SMILES for ethyl 3-[(4-bromophenyl)carbamoyl-(2-methylpropyl)amino]propanoate is CCOC(=O)CCN(CC(C)C)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of ethyl 3-[(4-bromophenyl)carbamoyl-(2-methylpropyl)amino]propanoate?
The InChIKey is ZHFMQTSWTQEFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O3/c1-4-22-15(20)9-10-19(11-12(2)3)16(21)18-14-7-5-13(17)6-8-14/h5-8,12H,4,9-11H2,1-3H3,(H,18,21).
What are the key properties of ethyl 3-[(4-bromophenyl)carbamoyl-(2-methylpropyl)amino]propanoate?
ethyl 3-[(4-bromophenyl)carbamoyl-(2-methylpropyl)amino]propanoate has a molecular weight of 371.28 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-bromophenyl)carbamoyl-(2-methylpropyl)amino]propanoate is sourced from PubChem (CID 42697945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).