4-[3-[(6-bromo-5-methyl-3-pyridinyl)amino]-3-oxoprop-1-enyl]-N-methylbenzamide

C17H16BrN3O2 — CID 91944206

IUPAC4-[3-[(6-bromo-5-methyl-3-pyridinyl)amino]-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(C=CC(=O)Nc2cnc(Br)c(C)c2)cc1
InChIInChI=1S/C17H16BrN3O2/c1-11-9-14(10-20-16(11)18)21-15(22)8-5-12-3-6-13(7-4-12)17(23)19-2/h3-10H,1-2H3,(H,19,23)(H,21,22)
InChIKeyVIGVVNQSTUTKMI-UHFFFAOYSA-N
MW374.24 g/mol
LogP3.16
Rot. Bonds4

About 4-[3-[(6-bromo-5-methyl-3-pyridinyl)amino]-3-oxoprop-1-enyl]-N-methylbenzamide

4-[3-[(6-bromo-5-methyl-3-pyridinyl)amino]-3-oxoprop-1-enyl]-N-methylbenzamide (PubChem CID 91944206) has the molecular formula C17H16BrN3O2 and a molecular weight of 374.24 g/mol. Its IUPAC name is 4-[3-[(6-bromo-5-methyl-3-pyridinyl)amino]-3-oxoprop-1-enyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[3-[(6-bromo-5-methyl-3-pyridinyl)amino]-3-oxoprop-1-enyl]-N-methylbenzamide
PubChem CID91944206
Molecular FormulaC17H16BrN3O2
Molecular Weight374.24 g/mol
Exact Mass373.04
IUPAC Name4-[3-[(6-bromo-5-methyl-3-pyridinyl)amino]-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(C=CC(=O)Nc2cnc(Br)c(C)c2)cc1
InChIInChI=1S/C17H16BrN3O2/c1-11-9-14(10-20-16(11)18)21-15(22)8-5-12-3-6-13(7-4-12)17(23)19-2/h3-10H,1-2H3,(H,19,23)(H,21,22)
InChIKeyVIGVVNQSTUTKMI-UHFFFAOYSA-N
XLogP3.16
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.24
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]benzamide
CID 9164572
4-[(E)-3-(4-acetamidoanilino)-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134040656
4-[(E)-3-[4-(carbamoylamino)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 46557826
N-methyl-4-[(E)-3-oxo-3-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]prop-1-enyl]benzamide
CID 46450744
4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-N-methylbenzamide
CID 24635591
4-[(E)-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134061980
N-methyl-4-[(E)-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-enyl]benzamide
CID 134062092
4-[3-[[2-(4-bromoanilino)-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 55878504
N-methyl-4-[(E)-3-[4-(3-methylbutanoylamino)anilino]-3-oxoprop-1-enyl]benzamide
CID 46556757
4-[(E)-3-(3-bromo-4-methylanilino)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide
CID 110300748
(E)-N-(3-bromo-4-methylphenyl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 84552549
methyl 4-[(E)-3-[3-(methylcarbamoyl)anilino]-3-oxoprop-1-enyl]benzoate
CID 31524849

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(6-bromo-5-methyl-3-pyridinyl)amino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The IUPAC name of 4-[3-[(6-bromo-5-methyl-3-pyridinyl)amino]-3-oxoprop-1-enyl]-N-methylbenzamide (CID 91944206) is 4-[3-[(6-bromo-5-methyl-3-pyridinyl)amino]-3-oxoprop-1-enyl]-N-methylbenzamide.
What is the SMILES notation for 4-[3-[(6-bromo-5-methyl-3-pyridinyl)amino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The canonical SMILES for 4-[3-[(6-bromo-5-methyl-3-pyridinyl)amino]-3-oxoprop-1-enyl]-N-methylbenzamide is CNC(=O)c1ccc(C=CC(=O)Nc2cnc(Br)c(C)c2)cc1.
What is the InChIKey of 4-[3-[(6-bromo-5-methyl-3-pyridinyl)amino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The InChIKey is VIGVVNQSTUTKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O2/c1-11-9-14(10-20-16(11)18)21-15(22)8-5-12-3-6-13(7-4-12)17(23)19-2/h3-10H,1-2H3,(H,19,23)(H,21,22).
What are the key properties of 4-[3-[(6-bromo-5-methyl-3-pyridinyl)amino]-3-oxoprop-1-enyl]-N-methylbenzamide?
4-[3-[(6-bromo-5-methyl-3-pyridinyl)amino]-3-oxoprop-1-enyl]-N-methylbenzamide has a molecular weight of 374.24 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(6-bromo-5-methyl-3-pyridinyl)amino]-3-oxoprop-1-enyl]-N-methylbenzamide is sourced from PubChem (CID 91944206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).