ethyl N-[1-[2-(4-bromophenoxy)propanoylamino]-4-methylpentan-2-yl]carbamate

C18H27BrN2O4 — CID 55655114

IUPACethyl N-[1-[2-(4-bromophenoxy)propanoylamino]-4-methylpentan-2-yl]carbamate
SMILESCCOC(=O)NC(CNC(=O)C(C)Oc1ccc(Br)cc1)CC(C)C
InChIInChI=1S/C18H27BrN2O4/c1-5-24-18(23)21-15(10-12(2)3)11-20-17(22)13(4)25-16-8-6-14(19)7-9-16/h6-9,12-13,15H,5,10-11H2,1-4H3,(H,20,22)(H,21,23)
InChIKeyGDIBCKKEEHPKCU-UHFFFAOYSA-N
MW415.33 g/mol
LogP3.49
Rot. Bonds9

About ethyl N-[1-[2-(4-bromophenoxy)propanoylamino]-4-methylpentan-2-yl]carbamate

ethyl N-[1-[2-(4-bromophenoxy)propanoylamino]-4-methylpentan-2-yl]carbamate (PubChem CID 55655114) has the molecular formula C18H27BrN2O4 and a molecular weight of 415.33 g/mol. Its IUPAC name is ethyl N-[1-[2-(4-bromophenoxy)propanoylamino]-4-methylpentan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[2-(4-bromophenoxy)propanoylamino]-4-methylpentan-2-yl]carbamate
PubChem CID55655114
Molecular FormulaC18H27BrN2O4
Molecular Weight415.33 g/mol
Exact Mass414.12
IUPAC Nameethyl N-[1-[2-(4-bromophenoxy)propanoylamino]-4-methylpentan-2-yl]carbamate
SMILESCCOC(=O)NC(CNC(=O)C(C)Oc1ccc(Br)cc1)CC(C)C
InChIInChI=1S/C18H27BrN2O4/c1-5-24-18(23)21-15(10-12(2)3)11-20-17(22)13(4)25-16-8-6-14(19)7-9-16/h6-9,12-13,15H,5,10-11H2,1-4H3,(H,20,22)(H,21,23)
InChIKeyGDIBCKKEEHPKCU-UHFFFAOYSA-N
XLogP3.49
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.33
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromophenoxy)-N-(1-hydroxy-4-methylpentan-2-yl)propanamide
CID 61247071
(2S)-2-(4-bromophenoxy)-N-butylpropanamide
CID 28826027
4-[2-(4-bromophenoxy)propanoylamino]-3-methylbutanoic acid
CID 81063444
ethyl N-[1-[(2-bromobenzoyl)amino]-4-methylpentan-2-yl]carbamate
CID 42959669
ethyl N-[4-methyl-1-[2-(2,2,2-trifluoroethoxy)propanoylamino]pentan-2-yl]carbamate
CID 47031603
2-(4-bromophenoxy)-N-(3,3-difluoro-2-hydroxypropyl)propanamide
CID 103769752
4-[2-(4-bromophenoxy)propanoylamino]-3-methoxybutanoic acid
CID 103152776
2-(4-bromophenoxy)-N-[3-(methylamino)propyl]propanamide
CID 119433897
(2R)-2-(4-bromophenoxy)-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 27823617
2-(4-bromophenoxy)-N-[1-(4-methoxyphenyl)-3-methylbutyl]propanamide
CID 132666166
ethyl N-[(2S)-1-[(4-fluorobenzoyl)amino]-4-methylpentan-2-yl]carbamate
CID 38929597
2-(4-methylphenoxy)-N-(2-methylpropyl)propanamide
CID 53282928

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[2-(4-bromophenoxy)propanoylamino]-4-methylpentan-2-yl]carbamate?
The IUPAC name of ethyl N-[1-[2-(4-bromophenoxy)propanoylamino]-4-methylpentan-2-yl]carbamate (CID 55655114) is ethyl N-[1-[2-(4-bromophenoxy)propanoylamino]-4-methylpentan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[1-[2-(4-bromophenoxy)propanoylamino]-4-methylpentan-2-yl]carbamate?
The canonical SMILES for ethyl N-[1-[2-(4-bromophenoxy)propanoylamino]-4-methylpentan-2-yl]carbamate is CCOC(=O)NC(CNC(=O)C(C)Oc1ccc(Br)cc1)CC(C)C.
What is the InChIKey of ethyl N-[1-[2-(4-bromophenoxy)propanoylamino]-4-methylpentan-2-yl]carbamate?
The InChIKey is GDIBCKKEEHPKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN2O4/c1-5-24-18(23)21-15(10-12(2)3)11-20-17(22)13(4)25-16-8-6-14(19)7-9-16/h6-9,12-13,15H,5,10-11H2,1-4H3,(H,20,22)(H,21,23).
What are the key properties of ethyl N-[1-[2-(4-bromophenoxy)propanoylamino]-4-methylpentan-2-yl]carbamate?
ethyl N-[1-[2-(4-bromophenoxy)propanoylamino]-4-methylpentan-2-yl]carbamate has a molecular weight of 415.33 g/mol, XLogP of 3.49, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[2-(4-bromophenoxy)propanoylamino]-4-methylpentan-2-yl]carbamate is sourced from PubChem (CID 55655114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).