3-(6-bromo-2-pyridinyl)-2-cyano-N-[4-(4-hydroxyphenyl)butyl]prop-2-enamide

C19H18BrN3O2 — CID 87170255

IUPAC3-(6-bromo-2-pyridinyl)-2-cyano-N-[4-(4-hydroxyphenyl)butyl]prop-2-enamide
SMILESN#CC(=Cc1cccc(Br)n1)C(=O)NCCCCc1ccc(O)cc1
InChIInChI=1S/C19H18BrN3O2/c20-18-6-3-5-16(23-18)12-15(13-21)19(25)22-11-2-1-4-14-7-9-17(24)10-8-14/h3,5-10,12,24H,1-2,4,11H2,(H,22,25)
InChIKeyNVHPQUDERLCNLT-UHFFFAOYSA-N
MW400.28 g/mol
LogP3.60
Rot. Bonds7

About 3-(6-bromo-2-pyridinyl)-2-cyano-N-[4-(4-hydroxyphenyl)butyl]prop-2-enamide

3-(6-bromo-2-pyridinyl)-2-cyano-N-[4-(4-hydroxyphenyl)butyl]prop-2-enamide (PubChem CID 87170255) has the molecular formula C19H18BrN3O2 and a molecular weight of 400.28 g/mol. Its IUPAC name is 3-(6-bromo-2-pyridinyl)-2-cyano-N-[4-(4-hydroxyphenyl)butyl]prop-2-enamide.

Molecular Properties

Compound Name3-(6-bromo-2-pyridinyl)-2-cyano-N-[4-(4-hydroxyphenyl)butyl]prop-2-enamide
PubChem CID87170255
Molecular FormulaC19H18BrN3O2
Molecular Weight400.28 g/mol
Exact Mass399.06
IUPAC Name3-(6-bromo-2-pyridinyl)-2-cyano-N-[4-(4-hydroxyphenyl)butyl]prop-2-enamide
SMILESN#CC(=Cc1cccc(Br)n1)C(=O)NCCCCc1ccc(O)cc1
InChIInChI=1S/C19H18BrN3O2/c20-18-6-3-5-16(23-18)12-15(13-21)19(25)22-11-2-1-4-14-7-9-17(24)10-8-14/h3,5-10,12,24H,1-2,4,11H2,(H,22,25)
InChIKeyNVHPQUDERLCNLT-UHFFFAOYSA-N
XLogP3.60
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[4-[4-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]butyl]phenoxy]ethoxy]ethoxy]ethyl-carboxycarbamic acid
CID 87170037
(Z)-N-[(3-aminophenyl)methyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide
CID 24992579
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(3S,4S,5R,6S)-3,4,5,6-tetrahydroxy-6-methoxyhexyl]prop-2-enamide
CID 88866429
(Z)-3-(4-bromophenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126240561
(E)-2-cyano-N-[5-[[(E)-2-cyano-3-(3-hydroxyphenyl)prop-2-enoyl]amino]pentyl]-3-(3-hydroxyphenyl)prop-2-enamide
CID 11362775
(Z)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126238297
(Z)-3-anilino-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829246
(Z)-3-(5-bromo-3-ethoxy-2-hydroxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126236232
(Z)-2-cyano-3-(2,6-difluoroanilino)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829250
(Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-(pentylamino)prop-2-enamide
CID 108829245
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylpropyl]prop-2-enamide;methane;sulfane
CID 160654780
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-(1-phenylcyclobutyl)prop-2-enamide
CID 118559683

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-2-pyridinyl)-2-cyano-N-[4-(4-hydroxyphenyl)butyl]prop-2-enamide?
The IUPAC name of 3-(6-bromo-2-pyridinyl)-2-cyano-N-[4-(4-hydroxyphenyl)butyl]prop-2-enamide (CID 87170255) is 3-(6-bromo-2-pyridinyl)-2-cyano-N-[4-(4-hydroxyphenyl)butyl]prop-2-enamide.
What is the SMILES notation for 3-(6-bromo-2-pyridinyl)-2-cyano-N-[4-(4-hydroxyphenyl)butyl]prop-2-enamide?
The canonical SMILES for 3-(6-bromo-2-pyridinyl)-2-cyano-N-[4-(4-hydroxyphenyl)butyl]prop-2-enamide is N#CC(=Cc1cccc(Br)n1)C(=O)NCCCCc1ccc(O)cc1.
What is the InChIKey of 3-(6-bromo-2-pyridinyl)-2-cyano-N-[4-(4-hydroxyphenyl)butyl]prop-2-enamide?
The InChIKey is NVHPQUDERLCNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O2/c20-18-6-3-5-16(23-18)12-15(13-21)19(25)22-11-2-1-4-14-7-9-17(24)10-8-14/h3,5-10,12,24H,1-2,4,11H2,(H,22,25).
What are the key properties of 3-(6-bromo-2-pyridinyl)-2-cyano-N-[4-(4-hydroxyphenyl)butyl]prop-2-enamide?
3-(6-bromo-2-pyridinyl)-2-cyano-N-[4-(4-hydroxyphenyl)butyl]prop-2-enamide has a molecular weight of 400.28 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-2-pyridinyl)-2-cyano-N-[4-(4-hydroxyphenyl)butyl]prop-2-enamide is sourced from PubChem (CID 87170255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).