(E)-3-(4-bromophenyl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]prop-2-enamide

C21H22BrN3O2 — CID 108924833

IUPAC(E)-3-(4-bromophenyl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Br)cc1)NCC1CCN(C(=O)c2cccnc2)CC1
InChIInChI=1S/C21H22BrN3O2/c22-19-6-3-16(4-7-19)5-8-20(26)24-14-17-9-12-25(13-10-17)21(27)18-2-1-11-23-15-18/h1-8,11,15,17H,9-10,12-14H2,(H,24,26)/b8-5+
InChIKeyIZTHYJKMAHDUEQ-VMPITWQZSA-N
MW428.33 g/mol
LogP3.53
Rot. Bonds5

About (E)-3-(4-bromophenyl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]prop-2-enamide

(E)-3-(4-bromophenyl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]prop-2-enamide (PubChem CID 108924833) has the molecular formula C21H22BrN3O2 and a molecular weight of 428.33 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]prop-2-enamide
PubChem CID108924833
Molecular FormulaC21H22BrN3O2
Molecular Weight428.33 g/mol
Exact Mass427.09
IUPAC Name(E)-3-(4-bromophenyl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Br)cc1)NCC1CCN(C(=O)c2cccnc2)CC1
InChIInChI=1S/C21H22BrN3O2/c22-19-6-3-16(4-7-19)5-8-20(26)24-14-17-9-12-25(13-10-17)21(27)18-2-1-11-23-15-18/h1-8,11,15,17H,9-10,12-14H2,(H,24,26)/b8-5+
InChIKeyIZTHYJKMAHDUEQ-VMPITWQZSA-N
XLogP3.53
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-methoxyphenyl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]prop-2-enamide
CID 108924817
(E)-3,4-dimethyl-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]pent-2-enamide
CID 108924865
(E)-N-[2-(1-benzoylpiperidin-4-yl)ethyl]-3-pyridin-3-ylprop-2-enamide
CID 10150273
(Z)-N-[2-(1-benzoylpiperidin-4-yl)ethyl]-3-pyridin-3-ylprop-2-enamide
CID 68649842
3-methyl-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]butanamide
CID 90521307
(E)-3-(4-chlorophenyl)-N-[1-(pyridine-3-carbonyl)piperidin-4-yl]prop-2-enamide
CID 108924939
1-ethyl-3-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]urea
CID 90521465
N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]cyclopentanecarboxamide
CID 90521312
3-methoxy-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]propanamide
CID 108924717
2-phenoxy-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]acetamide
CID 90521344
3-cyclopentyl-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]propanamide
CID 90521330
2-benzylsulfanyl-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]acetamide
CID 71786523

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-bromophenyl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]prop-2-enamide (CID 108924833) is (E)-3-(4-bromophenyl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-bromophenyl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-bromophenyl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]prop-2-enamide is O=C(/C=C/c1ccc(Br)cc1)NCC1CCN(C(=O)c2cccnc2)CC1.
What is the InChIKey of (E)-3-(4-bromophenyl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]prop-2-enamide?
The InChIKey is IZTHYJKMAHDUEQ-VMPITWQZSA-N. The full InChI is InChI=1S/C21H22BrN3O2/c22-19-6-3-16(4-7-19)5-8-20(26)24-14-17-9-12-25(13-10-17)21(27)18-2-1-11-23-15-18/h1-8,11,15,17H,9-10,12-14H2,(H,24,26)/b8-5+.
What are the key properties of (E)-3-(4-bromophenyl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]prop-2-enamide?
(E)-3-(4-bromophenyl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]prop-2-enamide has a molecular weight of 428.33 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]prop-2-enamide is sourced from PubChem (CID 108924833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).