2-(1-bromoethenoxy)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]prop-2-enamide

C14H21BrN2O3 — CID 143994926

IUPAC2-(1-bromoethenoxy)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]prop-2-enamide
SMILESC=C(Br)OC(=C)C(=O)N[C@H](C(=O)NC)C1CCCCC1
InChIInChI=1S/C14H21BrN2O3/c1-9(20-10(2)15)13(18)17-12(14(19)16-3)11-7-5-4-6-8-11/h11-12H,1-2,4-8H2,3H3,(H,16,19)(H,17,18)/t12-/m0/s1
InChIKeyLHAHFHPAWMKTQY-LBPRGKRZSA-N
MW345.24 g/mol
LogP2.19
Rot. Bonds6

About 2-(1-bromoethenoxy)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]prop-2-enamide

2-(1-bromoethenoxy)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]prop-2-enamide (PubChem CID 143994926) has the molecular formula C14H21BrN2O3 and a molecular weight of 345.24 g/mol. Its IUPAC name is 2-(1-bromoethenoxy)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]prop-2-enamide.

Molecular Properties

Compound Name2-(1-bromoethenoxy)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]prop-2-enamide
PubChem CID143994926
Molecular FormulaC14H21BrN2O3
Molecular Weight345.24 g/mol
Exact Mass344.07
IUPAC Name2-(1-bromoethenoxy)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]prop-2-enamide
SMILESC=C(Br)OC(=C)C(=O)N[C@H](C(=O)NC)C1CCCCC1
InChIInChI=1S/C14H21BrN2O3/c1-9(20-10(2)15)13(18)17-12(14(19)16-3)11-7-5-4-6-8-11/h11-12H,1-2,4-8H2,3H3,(H,16,19)(H,17,18)/t12-/m0/s1
InChIKeyLHAHFHPAWMKTQY-LBPRGKRZSA-N
XLogP2.19
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-cycloheptyl-2-[[2-(ethylamino)acetyl]amino]-N-methylacetamide;ethene;molecular hydrogen;hydrate
CID 143783016
tert-butyl N-[1-cyclohexyl-2-(methylamino)prop-2-enyl]carbamate
CID 142933904
2-amino-2-cyclohexyl-N-methylacetamide
CID 66931955
2-cyclohexyl-N-methylpropanamide;ethane
CID 143855673
2-cyclohexyl-N-methylbutanamide;hydrochloride
CID 174608918
(2S)-2-acetamido-N-cyclooctyl-2-cyclopentylacetamide
CID 94491136
tert-butyl N-[1-cyclopropyl-2-(methylamino)-2-oxoethyl]carbamate
CID 130156540
2-amino-2-cyclohexyl-N-methylacetamide;hydrochloride
CID 66985507
(2S)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-2-[(2,2,2-trifluoroacetyl)amino]non-8-enamide
CID 87412856
N-[(1S)-1-cyclohexylethyl]-2-methyl-3-(methylamino)propanamide
CID 81385876
methyl 2-bromo-2-cyclodecylacetate
CID 89276662
methyl (2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-2-cyclohexylacetate
CID 70702377

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromoethenoxy)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]prop-2-enamide?
The IUPAC name of 2-(1-bromoethenoxy)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]prop-2-enamide (CID 143994926) is 2-(1-bromoethenoxy)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]prop-2-enamide.
What is the SMILES notation for 2-(1-bromoethenoxy)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]prop-2-enamide?
The canonical SMILES for 2-(1-bromoethenoxy)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]prop-2-enamide is C=C(Br)OC(=C)C(=O)N[C@H](C(=O)NC)C1CCCCC1.
What is the InChIKey of 2-(1-bromoethenoxy)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]prop-2-enamide?
The InChIKey is LHAHFHPAWMKTQY-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21BrN2O3/c1-9(20-10(2)15)13(18)17-12(14(19)16-3)11-7-5-4-6-8-11/h11-12H,1-2,4-8H2,3H3,(H,16,19)(H,17,18)/t12-/m0/s1.
What are the key properties of 2-(1-bromoethenoxy)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]prop-2-enamide?
2-(1-bromoethenoxy)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]prop-2-enamide has a molecular weight of 345.24 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromoethenoxy)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 143994926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).