(E)-3-(5-bromo-2-methoxyphenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]prop-2-enamide

C16H20BrNO3 — CID 104957071

IUPAC(E)-3-(5-bromo-2-methoxyphenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]prop-2-enamide
SMILESCOc1ccc(Br)cc1/C=C/C(=O)N[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C16H20BrNO3/c1-21-15-8-7-12(17)10-11(15)6-9-16(20)18-13-4-2-3-5-14(13)19/h6-10,13-14,19H,2-5H2,1H3,(H,18,20)/b9-6+/t13-,14-/m0/s1
InChIKeyPWVDZPHLNUZSKJ-HXUSNMGPSA-N
MW354.24 g/mol
LogP2.89
Rot. Bonds4

About (E)-3-(5-bromo-2-methoxyphenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]prop-2-enamide

(E)-3-(5-bromo-2-methoxyphenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]prop-2-enamide (PubChem CID 104957071) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-methoxyphenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-methoxyphenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]prop-2-enamide
PubChem CID104957071
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Name(E)-3-(5-bromo-2-methoxyphenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]prop-2-enamide
SMILESCOc1ccc(Br)cc1/C=C/C(=O)N[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C16H20BrNO3/c1-21-15-8-7-12(17)10-11(15)6-9-16(20)18-13-4-2-3-5-14(13)19/h6-10,13-14,19H,2-5H2,1H3,(H,18,20)/b9-6+/t13-,14-/m0/s1
InChIKeyPWVDZPHLNUZSKJ-HXUSNMGPSA-N
XLogP2.89
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 52.89
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

(E)-N-[(1S,2S)-2-hydroxycyclohexyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 104957085
(E)-3-(5-bromo-2-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]prop-2-enamide
CID 104956948
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]prop-2-enamide
CID 104927946
3-(3-bromophenyl)-N-(2-hydroxycyclohexyl)prop-2-enamide
CID 76941453
2-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]-2-cyclopropylacetic acid
CID 76954405
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 7485930
(E)-N-(2-hydroxycyclopentyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 14967664
N-(2-hydroxycyclohexyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 76941549
(E)-3-(5-bromo-2-methoxyphenyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 19229102
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 19206457
3-(5-bromo-2-methoxyphenyl)-N-phenylprop-2-enamide
CID 4989613
(E)-3-(5-bromo-2-methoxyphenyl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide
CID 115643292

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]prop-2-enamide (CID 104957071) is (E)-3-(5-bromo-2-methoxyphenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-methoxyphenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-methoxyphenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]prop-2-enamide is COc1ccc(Br)cc1/C=C/C(=O)N[C@H]1CCCC[C@@H]1O.
What is the InChIKey of (E)-3-(5-bromo-2-methoxyphenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]prop-2-enamide?
The InChIKey is PWVDZPHLNUZSKJ-HXUSNMGPSA-N. The full InChI is InChI=1S/C16H20BrNO3/c1-21-15-8-7-12(17)10-11(15)6-9-16(20)18-13-4-2-3-5-14(13)19/h6-10,13-14,19H,2-5H2,1H3,(H,18,20)/b9-6+/t13-,14-/m0/s1.
What are the key properties of (E)-3-(5-bromo-2-methoxyphenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]prop-2-enamide?
(E)-3-(5-bromo-2-methoxyphenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]prop-2-enamide has a molecular weight of 354.24 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-methoxyphenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]prop-2-enamide is sourced from PubChem (CID 104957071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).