N-[(E)-3-(4-bromophenyl)-3-pyridin-3-ylprop-2-enyl]-methoxy-N-methylphosphonamidic acid

C16H18BrN2O3P — CID 58600544

IUPACN-[(E)-3-(4-bromophenyl)-3-pyridin-3-ylprop-2-enyl]-methoxy-N-methylphosphonamidic acid
SMILESCOP(=O)(O)N(C)C/C=C(\c1ccc(Br)cc1)c1cccnc1
InChIInChI=1S/C16H18BrN2O3P/c1-19(23(20,21)22-2)11-9-16(14-4-3-10-18-12-14)13-5-7-15(17)8-6-13/h3-10,12H,11H2,1-2H3,(H,20,21)/b16-9+
InChIKeyTZOTXTMNEVCLEU-CXUHLZMHSA-N
MW397.21 g/mol
LogP3.95
Rot. Bonds6

About N-[(E)-3-(4-bromophenyl)-3-pyridin-3-ylprop-2-enyl]-methoxy-N-methylphosphonamidic acid

N-[(E)-3-(4-bromophenyl)-3-pyridin-3-ylprop-2-enyl]-methoxy-N-methylphosphonamidic acid (PubChem CID 58600544) has the molecular formula C16H18BrN2O3P and a molecular weight of 397.21 g/mol. Its IUPAC name is N-[(E)-3-(4-bromophenyl)-3-pyridin-3-ylprop-2-enyl]-methoxy-N-methylphosphonamidic acid.

Molecular Properties

Compound NameN-[(E)-3-(4-bromophenyl)-3-pyridin-3-ylprop-2-enyl]-methoxy-N-methylphosphonamidic acid
PubChem CID58600544
Molecular FormulaC16H18BrN2O3P
Molecular Weight397.21 g/mol
Exact Mass396.02
IUPAC NameN-[(E)-3-(4-bromophenyl)-3-pyridin-3-ylprop-2-enyl]-methoxy-N-methylphosphonamidic acid
SMILESCOP(=O)(O)N(C)C/C=C(\c1ccc(Br)cc1)c1cccnc1
InChIInChI=1S/C16H18BrN2O3P/c1-19(23(20,21)22-2)11-9-16(14-4-3-10-18-12-14)13-5-7-15(17)8-6-13/h3-10,12H,11H2,1-2H3,(H,20,21)/b16-9+
InChIKeyTZOTXTMNEVCLEU-CXUHLZMHSA-N
XLogP3.95
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.21
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine;dihydrochloride
CID 54592364
(E)-3-(4-fluorophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine
CID 12717111
(Z)-3-(4-iodophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine
CID 11291351
2-[4-[(E)-3-(dimethylamino)-1-pyridin-3-ylprop-1-enyl]phenyl]ethanol
CID 170887479
(Z)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine;(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine
CID 126483479
4-(4-bromophenyl)-4-pyridin-3-ylbut-3-en-2-amine;oxalic acid
CID 70546389
3-[(E)-1-phenylhex-1-enyl]pyridine
CID 67869388
(111C)methyl pyridine-3-carboxylate
CID 11309537
4-bromo-N-[[phenyl(pyridin-3-yl)methylidene]amino]benzamide
CID 4524840
3-[(2E,4E)-1,5-dibromohexa-2,4-dien-3-yl]pyridine
CID 144607651
2-hydroxy-4-(3-phenyl-3-pyridin-3-ylprop-2-enoxy)benzoic acid
CID 71325558
methyl (Z)-7-(4-nitrophenyl)-7-pyridin-3-ylhept-6-enoate
CID 10020139

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(4-bromophenyl)-3-pyridin-3-ylprop-2-enyl]-methoxy-N-methylphosphonamidic acid?
The IUPAC name of N-[(E)-3-(4-bromophenyl)-3-pyridin-3-ylprop-2-enyl]-methoxy-N-methylphosphonamidic acid (CID 58600544) is N-[(E)-3-(4-bromophenyl)-3-pyridin-3-ylprop-2-enyl]-methoxy-N-methylphosphonamidic acid.
What is the SMILES notation for N-[(E)-3-(4-bromophenyl)-3-pyridin-3-ylprop-2-enyl]-methoxy-N-methylphosphonamidic acid?
The canonical SMILES for N-[(E)-3-(4-bromophenyl)-3-pyridin-3-ylprop-2-enyl]-methoxy-N-methylphosphonamidic acid is COP(=O)(O)N(C)C/C=C(\c1ccc(Br)cc1)c1cccnc1.
What is the InChIKey of N-[(E)-3-(4-bromophenyl)-3-pyridin-3-ylprop-2-enyl]-methoxy-N-methylphosphonamidic acid?
The InChIKey is TZOTXTMNEVCLEU-CXUHLZMHSA-N. The full InChI is InChI=1S/C16H18BrN2O3P/c1-19(23(20,21)22-2)11-9-16(14-4-3-10-18-12-14)13-5-7-15(17)8-6-13/h3-10,12H,11H2,1-2H3,(H,20,21)/b16-9+.
What are the key properties of N-[(E)-3-(4-bromophenyl)-3-pyridin-3-ylprop-2-enyl]-methoxy-N-methylphosphonamidic acid?
N-[(E)-3-(4-bromophenyl)-3-pyridin-3-ylprop-2-enyl]-methoxy-N-methylphosphonamidic acid has a molecular weight of 397.21 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(4-bromophenyl)-3-pyridin-3-ylprop-2-enyl]-methoxy-N-methylphosphonamidic acid is sourced from PubChem (CID 58600544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).