N-[[4-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]methyl]pyridine-3-carboxamide

C22H18BrN3O2 — CID 108925788

IUPACN-[[4-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]methyl]pyridine-3-carboxamide
SMILESO=C(/C=C/c1ccc(Br)cc1)Nc1ccc(CNC(=O)c2cccnc2)cc1
InChIInChI=1S/C22H18BrN3O2/c23-19-8-3-16(4-9-19)7-12-21(27)26-20-10-5-17(6-11-20)14-25-22(28)18-2-1-13-24-15-18/h1-13,15H,14H2,(H,25,28)(H,26,27)/b12-7+
InChIKeyHSOWZJPSNNJSQJ-KPKJPENVSA-N
MW436.31 g/mol
LogP4.43
Rot. Bonds6

About N-[[4-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]methyl]pyridine-3-carboxamide

N-[[4-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]methyl]pyridine-3-carboxamide (PubChem CID 108925788) has the molecular formula C22H18BrN3O2 and a molecular weight of 436.31 g/mol. Its IUPAC name is N-[[4-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[4-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]methyl]pyridine-3-carboxamide
PubChem CID108925788
Molecular FormulaC22H18BrN3O2
Molecular Weight436.31 g/mol
Exact Mass435.06
IUPAC NameN-[[4-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]methyl]pyridine-3-carboxamide
SMILESO=C(/C=C/c1ccc(Br)cc1)Nc1ccc(CNC(=O)c2cccnc2)cc1
InChIInChI=1S/C22H18BrN3O2/c23-19-8-3-16(4-9-19)7-12-21(27)26-20-10-5-17(6-11-20)14-25-22(28)18-2-1-13-24-15-18/h1-13,15H,14H2,(H,25,28)(H,26,27)/b12-7+
InChIKeyHSOWZJPSNNJSQJ-KPKJPENVSA-N
XLogP4.43
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.31
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]-N-(pyridin-4-ylmethyl)benzamide
CID 91650936
4-[3-(4-acetamidophenyl)prop-2-enoylamino]-N-(pyridin-4-ylmethyl)benzamide
CID 126807088
N-[[4-(pentanoylamino)phenyl]methyl]pyridine-3-carboxamide
CID 108925618
N-[[3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]methyl]pyridine-3-carboxamide
CID 108926513
N-[4-[[(4-chlorobenzoyl)amino]methyl]phenyl]pyridine-3-carboxamide
CID 108925476
N-[[4-[3-(3-bromophenyl)propanoylamino]phenyl]methyl]pyridine-3-carboxamide
CID 108925744
N-[[4-[(2-chlorobenzoyl)amino]phenyl]methyl]pyridine-3-carboxamide
CID 108925493
N-benzylpyridine-3-carboxamide chloride
CID 21204170
N-[3-[[[(E)-3-phenylprop-2-enoyl]amino]methyl]phenyl]pyridine-3-carboxamide
CID 108926500
N-[[4-[(2-cyclohexylacetyl)amino]phenyl]methyl]pyridine-3-carboxamide
CID 108925756
N-[[4-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]phenyl]methyl]pyridine-3-carboxamide
CID 108925634
N-[[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]methyl]pyridine-3-carboxamide
CID 108926177

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]methyl]pyridine-3-carboxamide?
The IUPAC name of N-[[4-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]methyl]pyridine-3-carboxamide (CID 108925788) is N-[[4-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[[4-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for N-[[4-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]methyl]pyridine-3-carboxamide is O=C(/C=C/c1ccc(Br)cc1)Nc1ccc(CNC(=O)c2cccnc2)cc1.
What is the InChIKey of N-[[4-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]methyl]pyridine-3-carboxamide?
The InChIKey is HSOWZJPSNNJSQJ-KPKJPENVSA-N. The full InChI is InChI=1S/C22H18BrN3O2/c23-19-8-3-16(4-9-19)7-12-21(27)26-20-10-5-17(6-11-20)14-25-22(28)18-2-1-13-24-15-18/h1-13,15H,14H2,(H,25,28)(H,26,27)/b12-7+.
What are the key properties of N-[[4-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]methyl]pyridine-3-carboxamide?
N-[[4-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 436.31 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 108925788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).