ethyl N-[1-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-4-methylpentan-2-yl]carbamate

C18H25BrN2O3 — CID 55645248

IUPACethyl N-[1-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-4-methylpentan-2-yl]carbamate
SMILESCCOC(=O)NC(CNC(=O)/C=C/c1ccccc1Br)CC(C)C
InChIInChI=1S/C18H25BrN2O3/c1-4-24-18(23)21-15(11-13(2)3)12-20-17(22)10-9-14-7-5-6-8-16(14)19/h5-10,13,15H,4,11-12H2,1-3H3,(H,20,22)(H,21,23)/b10-9+
InChIKeyRZGKIVFFUCJDJI-MDZDMXLPSA-N
MW397.31 g/mol
LogP3.74
Rot. Bonds8

About ethyl N-[1-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-4-methylpentan-2-yl]carbamate

ethyl N-[1-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-4-methylpentan-2-yl]carbamate (PubChem CID 55645248) has the molecular formula C18H25BrN2O3 and a molecular weight of 397.31 g/mol. Its IUPAC name is ethyl N-[1-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-4-methylpentan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-4-methylpentan-2-yl]carbamate
PubChem CID55645248
Molecular FormulaC18H25BrN2O3
Molecular Weight397.31 g/mol
Exact Mass396.10
IUPAC Nameethyl N-[1-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-4-methylpentan-2-yl]carbamate
SMILESCCOC(=O)NC(CNC(=O)/C=C/c1ccccc1Br)CC(C)C
InChIInChI=1S/C18H25BrN2O3/c1-4-24-18(23)21-15(11-13(2)3)12-20-17(22)10-9-14-7-5-6-8-16(14)19/h5-10,13,15H,4,11-12H2,1-3H3,(H,20,22)(H,21,23)/b10-9+
InChIKeyRZGKIVFFUCJDJI-MDZDMXLPSA-N
XLogP3.74
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.31
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[1-[(2-bromobenzoyl)amino]-4-methylpentan-2-yl]carbamate
CID 42959669
ethyl N-[4-methyl-1-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]pentan-2-yl]carbamate
CID 55673792
diethyl 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]propanedioate
CID 25474462
methyl 3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-2-hydroxypropanoate
CID 103879637
(E)-3-(2-bromophenyl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
CID 65037251
N-[2-[3-(2-bromophenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 78779594
ethyl N-[(2S)-1-[(2-fluorobenzoyl)amino]-4-methylpentan-2-yl]carbamate
CID 38929483
ethyl N-[(2S)-1-[(2-methoxybenzoyl)amino]-4-methylpentan-2-yl]carbamate
CID 38929569
ethyl N-[4-methyl-1-[[2-[(2-phenylacetyl)amino]acetyl]amino]pentan-2-yl]carbamate
CID 55654735
ethyl N-[1-[2-(4-bromophenoxy)propanoylamino]-4-methylpentan-2-yl]carbamate
CID 55655114
(E)-3-(2-bromophenyl)-N-propan-2-ylprop-2-enamide
CID 18170609
ethyl N-[(2R)-4-methyl-1-(pyrimidine-2-carbonylamino)pentan-2-yl]carbamate
CID 95352835

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-4-methylpentan-2-yl]carbamate?
The IUPAC name of ethyl N-[1-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-4-methylpentan-2-yl]carbamate (CID 55645248) is ethyl N-[1-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-4-methylpentan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[1-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-4-methylpentan-2-yl]carbamate?
The canonical SMILES for ethyl N-[1-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-4-methylpentan-2-yl]carbamate is CCOC(=O)NC(CNC(=O)/C=C/c1ccccc1Br)CC(C)C.
What is the InChIKey of ethyl N-[1-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-4-methylpentan-2-yl]carbamate?
The InChIKey is RZGKIVFFUCJDJI-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H25BrN2O3/c1-4-24-18(23)21-15(11-13(2)3)12-20-17(22)10-9-14-7-5-6-8-16(14)19/h5-10,13,15H,4,11-12H2,1-3H3,(H,20,22)(H,21,23)/b10-9+.
What are the key properties of ethyl N-[1-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-4-methylpentan-2-yl]carbamate?
ethyl N-[1-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-4-methylpentan-2-yl]carbamate has a molecular weight of 397.31 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-4-methylpentan-2-yl]carbamate is sourced from PubChem (CID 55645248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).