(Z)-3-(3-bromophenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide

C18H15BrN2O — CID 40600136

IUPAC(Z)-3-(3-bromophenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
SMILESC[C@H](NC(=O)/C(C#N)=C\c1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C18H15BrN2O/c1-13(15-7-3-2-4-8-15)21-18(22)16(12-20)10-14-6-5-9-17(19)11-14/h2-11,13H,1H3,(H,21,22)/b16-10-/t13-/m0/s1
InChIKeyGTTFXVMTSLMVDM-ATTDUZETSA-N
MW355.24 g/mol
LogP4.23
Rot. Bonds4

About (Z)-3-(3-bromophenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide

(Z)-3-(3-bromophenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide (PubChem CID 40600136) has the molecular formula C18H15BrN2O and a molecular weight of 355.24 g/mol. Its IUPAC name is (Z)-3-(3-bromophenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3-bromophenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
PubChem CID40600136
Molecular FormulaC18H15BrN2O
Molecular Weight355.24 g/mol
Exact Mass354.04
IUPAC Name(Z)-3-(3-bromophenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
SMILESC[C@H](NC(=O)/C(C#N)=C\c1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C18H15BrN2O/c1-13(15-7-3-2-4-8-15)21-18(22)16(12-20)10-14-6-5-9-17(19)11-14/h2-11,13H,1H3,(H,21,22)/b16-10-/t13-/m0/s1
InChIKeyGTTFXVMTSLMVDM-ATTDUZETSA-N
XLogP4.23
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.24
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-3-phenyl-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 99822584
(Z)-3-(3-bromo-4-hydroxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 7275658
2-cyano-3-(3,4-dihydroxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 6710706
(E)-3-(4-bromo-2-fluorophenyl)-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 18274439
(E)-2-cyano-N-[(1S)-1-phenylethyl]-3-(4-phenylphenyl)prop-2-enamide
CID 2095128
(E)-2-cyano-N-(1-phenylethyl)-3-(3-phenylmethoxyphenyl)prop-2-enamide
CID 6087867
(E)-2-cyano-3-(4-cyanophenyl)-N-(1-phenylethyl)prop-2-enamide
CID 18775922
(Z)-3-(5-bromo-2-methoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 92967950
(E)-3-(3-bromophenyl)-2-cyano-N-phenylprop-2-enamide
CID 27114866
(Z)-3-[3-bromo-4-(diethylamino)phenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126239276
(Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126238501
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 2378066

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-bromophenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?
The IUPAC name of (Z)-3-(3-bromophenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide (CID 40600136) is (Z)-3-(3-bromophenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(3-bromophenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?
The canonical SMILES for (Z)-3-(3-bromophenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide is C[C@H](NC(=O)/C(C#N)=C\c1cccc(Br)c1)c1ccccc1.
What is the InChIKey of (Z)-3-(3-bromophenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?
The InChIKey is GTTFXVMTSLMVDM-ATTDUZETSA-N. The full InChI is InChI=1S/C18H15BrN2O/c1-13(15-7-3-2-4-8-15)21-18(22)16(12-20)10-14-6-5-9-17(19)11-14/h2-11,13H,1H3,(H,21,22)/b16-10-/t13-/m0/s1.
What are the key properties of (Z)-3-(3-bromophenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?
(Z)-3-(3-bromophenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide has a molecular weight of 355.24 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-bromophenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 40600136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).