(Z)-N-(4-bromophenyl)-2-cyano-3-(2-methylpiperidin-1-yl)prop-2-enamide

C16H18BrN3O — CID 108815849

IUPAC(Z)-N-(4-bromophenyl)-2-cyano-3-(2-methylpiperidin-1-yl)prop-2-enamide
SMILESCC1CCCCN1/C=C(/C#N)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C16H18BrN3O/c1-12-4-2-3-9-20(12)11-13(10-18)16(21)19-15-7-5-14(17)6-8-15/h5-8,11-12H,2-4,9H2,1H3,(H,19,21)/b13-11-
InChIKeyWQQZUJJSDGCTLG-QBFSEMIESA-N
MW348.24 g/mol
LogP3.67
Rot. Bonds3

About (Z)-N-(4-bromophenyl)-2-cyano-3-(2-methylpiperidin-1-yl)prop-2-enamide

(Z)-N-(4-bromophenyl)-2-cyano-3-(2-methylpiperidin-1-yl)prop-2-enamide (PubChem CID 108815849) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is (Z)-N-(4-bromophenyl)-2-cyano-3-(2-methylpiperidin-1-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-bromophenyl)-2-cyano-3-(2-methylpiperidin-1-yl)prop-2-enamide
PubChem CID108815849
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC Name(Z)-N-(4-bromophenyl)-2-cyano-3-(2-methylpiperidin-1-yl)prop-2-enamide
SMILESCC1CCCCN1/C=C(/C#N)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C16H18BrN3O/c1-12-4-2-3-9-20(12)11-13(10-18)16(21)19-15-7-5-14(17)6-8-15/h5-8,11-12H,2-4,9H2,1H3,(H,19,21)/b13-11-
InChIKeyWQQZUJJSDGCTLG-QBFSEMIESA-N
XLogP3.67
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-N-(3,4-dimethoxyphenyl)-3-(2-methylpiperidin-1-yl)prop-2-enamide
CID 108815115
(Z)-2-cyano-N-(2-methylphenyl)-3-(2-methylpiperidin-1-yl)prop-2-enamide
CID 108821441
(Z)-2-cyano-3-(2-methylpiperidin-1-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 108853407
(Z)-2-cyano-3-(2-methylpiperidin-1-yl)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824796
(Z)-2-cyano-3-(2-methylpiperidin-1-yl)-N-(2-nitrophenyl)prop-2-enamide
CID 108816594
(Z)-2-cyano-3-(2-ethylpiperidin-1-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 108828522
(Z)-2-cyano-3-(2-methylpiperidin-1-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848941
(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(2,6-dimethylpiperidin-1-yl)prop-2-enamide
CID 108822200
4-[[(Z)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enoyl]amino]benzoic acid
CID 108823303
(Z)-N-(4-aminophenyl)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enamide
CID 108818082
(Z)-N-(4-chlorophenyl)-2-cyano-3-piperidin-1-ylprop-2-enamide
CID 108860772
N-(4-bromophenyl)-2-cyano-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 3465289

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-bromophenyl)-2-cyano-3-(2-methylpiperidin-1-yl)prop-2-enamide?
The IUPAC name of (Z)-N-(4-bromophenyl)-2-cyano-3-(2-methylpiperidin-1-yl)prop-2-enamide (CID 108815849) is (Z)-N-(4-bromophenyl)-2-cyano-3-(2-methylpiperidin-1-yl)prop-2-enamide.
What is the SMILES notation for (Z)-N-(4-bromophenyl)-2-cyano-3-(2-methylpiperidin-1-yl)prop-2-enamide?
The canonical SMILES for (Z)-N-(4-bromophenyl)-2-cyano-3-(2-methylpiperidin-1-yl)prop-2-enamide is CC1CCCCN1/C=C(/C#N)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of (Z)-N-(4-bromophenyl)-2-cyano-3-(2-methylpiperidin-1-yl)prop-2-enamide?
The InChIKey is WQQZUJJSDGCTLG-QBFSEMIESA-N. The full InChI is InChI=1S/C16H18BrN3O/c1-12-4-2-3-9-20(12)11-13(10-18)16(21)19-15-7-5-14(17)6-8-15/h5-8,11-12H,2-4,9H2,1H3,(H,19,21)/b13-11-.
What are the key properties of (Z)-N-(4-bromophenyl)-2-cyano-3-(2-methylpiperidin-1-yl)prop-2-enamide?
(Z)-N-(4-bromophenyl)-2-cyano-3-(2-methylpiperidin-1-yl)prop-2-enamide has a molecular weight of 348.24 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-bromophenyl)-2-cyano-3-(2-methylpiperidin-1-yl)prop-2-enamide is sourced from PubChem (CID 108815849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).