N-[N'-[[amino-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(4-methylphenyl)prop-2-enamide

C22H23BrN6O3 — CID 136601856

IUPACN-[N'-[[amino-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(4-methylphenyl)prop-2-enamide
SMILESCOc1ccc(Br)cc1C=CC(=O)NC(N)=NN=C(N)NC(=O)C=Cc1ccc(C)cc1
InChIInChI=1S/C22H23BrN6O3/c1-14-3-5-15(6-4-14)7-11-19(30)26-21(24)28-29-22(25)27-20(31)12-8-16-13-17(23)9-10-18(16)32-2/h3-13H,1-2H3,(H3,24,26,28,30)(H3,25,27,29,31)
InChIKeyOEOKSLYDZZHJIR-UHFFFAOYSA-N
MW499.37 g/mol
LogP2.27
Rot. Bonds6

About N-[N'-[[amino-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(4-methylphenyl)prop-2-enamide

N-[N'-[[amino-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(4-methylphenyl)prop-2-enamide (PubChem CID 136601856) has the molecular formula C22H23BrN6O3 and a molecular weight of 499.37 g/mol. Its IUPAC name is N-[N'-[[amino-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[N'-[[amino-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(4-methylphenyl)prop-2-enamide
PubChem CID136601856
Molecular FormulaC22H23BrN6O3
Molecular Weight499.37 g/mol
Exact Mass498.10
IUPAC NameN-[N'-[[amino-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(4-methylphenyl)prop-2-enamide
SMILESCOc1ccc(Br)cc1C=CC(=O)NC(N)=NN=C(N)NC(=O)C=Cc1ccc(C)cc1
InChIInChI=1S/C22H23BrN6O3/c1-14-3-5-15(6-4-14)7-11-19(30)26-21(24)28-29-22(25)27-20(31)12-8-16-13-17(23)9-10-18(16)32-2/h3-13H,1-2H3,(H3,24,26,28,30)(H3,25,27,29,31)
InChIKeyOEOKSLYDZZHJIR-UHFFFAOYSA-N
XLogP2.27
TPSA144.19 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.37
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2E)-3-(5-bromo-2-methoxyphenyl)-N-(2-propyl-2H-tetrazol-5-yl)prop-2-enamide
CID 1397292
N-[N'-[[amino-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(2,3-difluorophenyl)prop-2-enamide
CID 136651556
(E)-3-(5-bromo-2-methoxyphenyl)-N-(diaminomethylidene)prop-2-enamide
CID 11358434
3-(5-bromo-2-methoxyphenyl)-N-(diaminomethylidene)prop-2-enamide
CID 69437983
N-[N-[3-(2-bromophenyl)prop-2-enoyl]-N'-(diaminomethylideneamino)carbamimidoyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 136503522
N-[N'-[[amino-[3-(2-bromophenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 136643513
N-[N'-[[amino-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(2-cyclohexylphenyl)prop-2-enamide
CID 136647078
3-(5-bromo-2-methoxyphenyl)-N-(2-methyltetrazol-5-yl)prop-2-enamide
CID 953406
(E)-3-(5-bromo-2-methoxyphenyl)-N-(2-methyltetrazol-5-yl)prop-2-enamide
CID 953407
3-(5-bromo-2-methoxyphenyl)-N-(2-propyltetrazol-5-yl)prop-2-enamide
CID 1397291
N-[5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 3426002
N-[5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 3999332

Frequently Asked Questions

What is the IUPAC name of N-[N'-[[amino-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(4-methylphenyl)prop-2-enamide?
The IUPAC name of N-[N'-[[amino-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(4-methylphenyl)prop-2-enamide (CID 136601856) is N-[N'-[[amino-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for N-[N'-[[amino-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for N-[N'-[[amino-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(4-methylphenyl)prop-2-enamide is COc1ccc(Br)cc1C=CC(=O)NC(N)=NN=C(N)NC(=O)C=Cc1ccc(C)cc1.
What is the InChIKey of N-[N'-[[amino-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(4-methylphenyl)prop-2-enamide?
The InChIKey is OEOKSLYDZZHJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN6O3/c1-14-3-5-15(6-4-14)7-11-19(30)26-21(24)28-29-22(25)27-20(31)12-8-16-13-17(23)9-10-18(16)32-2/h3-13H,1-2H3,(H3,24,26,28,30)(H3,25,27,29,31).
What are the key properties of N-[N'-[[amino-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(4-methylphenyl)prop-2-enamide?
N-[N'-[[amino-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(4-methylphenyl)prop-2-enamide has a molecular weight of 499.37 g/mol, XLogP of 2.27, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[[amino-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 136601856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).