N-[N'-[[amino-[3-(2-bromophenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(4-ethoxyphenyl)prop-2-enamide

C22H23BrN6O3 — CID 136643513

IUPACN-[N'-[[amino-[3-(2-bromophenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(4-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(C=CC(=O)NC(N)=NN=C(N)NC(=O)C=Cc2ccccc2Br)cc1
InChIInChI=1S/C22H23BrN6O3/c1-2-32-17-11-7-15(8-12-17)9-13-19(30)26-21(24)28-29-22(25)27-20(31)14-10-16-5-3-4-6-18(16)23/h3-14H,2H2,1H3,(H3,24,26,28,30)(H3,25,27,29,31)
InChIKeyJFWNHIUREHXWAH-UHFFFAOYSA-N
MW499.37 g/mol
LogP2.35
Rot. Bonds7

About N-[N'-[[amino-[3-(2-bromophenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(4-ethoxyphenyl)prop-2-enamide

N-[N'-[[amino-[3-(2-bromophenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(4-ethoxyphenyl)prop-2-enamide (PubChem CID 136643513) has the molecular formula C22H23BrN6O3 and a molecular weight of 499.37 g/mol. Its IUPAC name is N-[N'-[[amino-[3-(2-bromophenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(4-ethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[N'-[[amino-[3-(2-bromophenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(4-ethoxyphenyl)prop-2-enamide
PubChem CID136643513
Molecular FormulaC22H23BrN6O3
Molecular Weight499.37 g/mol
Exact Mass498.10
IUPAC NameN-[N'-[[amino-[3-(2-bromophenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(4-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(C=CC(=O)NC(N)=NN=C(N)NC(=O)C=Cc2ccccc2Br)cc1
InChIInChI=1S/C22H23BrN6O3/c1-2-32-17-11-7-15(8-12-17)9-13-19(30)26-21(24)28-29-22(25)27-20(31)14-10-16-5-3-4-6-18(16)23/h3-14H,2H2,1H3,(H3,24,26,28,30)(H3,25,27,29,31)
InChIKeyJFWNHIUREHXWAH-UHFFFAOYSA-N
XLogP2.35
TPSA144.19 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.37
LogP ≤ 52.35
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

N-[N'-[[amino-[3-(4-fluorophenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 136494984
N-[N'-[[amino-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(2,3-difluorophenyl)prop-2-enamide
CID 136651556
N-[N-[3-(2-bromophenyl)prop-2-enoyl]-N'-(diaminomethylideneamino)carbamimidoyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 136503522
N-[N'-[[amino-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(4-methylphenyl)prop-2-enamide
CID 136601856
N-[N'-[[amino-[3-(2-cyclohexylphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 136626155
N-[5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 4396522
N-[(5Z)-5-{4-[(4-bromobenzyl)oxy]benzylidene}-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]acetamide
CID 6089416
N-[(5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 6383056
(2E)-3-{4-[(3-bromobenzyl)oxy]phenyl}acrylamide
CID 91684572
(2E)-3-{4-[(4-bromobenzyl)oxy]phenyl}acrylamide
CID 91684582
(Z)-3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enamide
CID 124428114
(Z)-3-[4-[(3-bromophenyl)methoxy]phenyl]prop-2-enamide
CID 124428140

Frequently Asked Questions

What is the IUPAC name of N-[N'-[[amino-[3-(2-bromophenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(4-ethoxyphenyl)prop-2-enamide?
The IUPAC name of N-[N'-[[amino-[3-(2-bromophenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(4-ethoxyphenyl)prop-2-enamide (CID 136643513) is N-[N'-[[amino-[3-(2-bromophenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(4-ethoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[N'-[[amino-[3-(2-bromophenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(4-ethoxyphenyl)prop-2-enamide?
The canonical SMILES for N-[N'-[[amino-[3-(2-bromophenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(4-ethoxyphenyl)prop-2-enamide is CCOc1ccc(C=CC(=O)NC(N)=NN=C(N)NC(=O)C=Cc2ccccc2Br)cc1.
What is the InChIKey of N-[N'-[[amino-[3-(2-bromophenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(4-ethoxyphenyl)prop-2-enamide?
The InChIKey is JFWNHIUREHXWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN6O3/c1-2-32-17-11-7-15(8-12-17)9-13-19(30)26-21(24)28-29-22(25)27-20(31)14-10-16-5-3-4-6-18(16)23/h3-14H,2H2,1H3,(H3,24,26,28,30)(H3,25,27,29,31).
What are the key properties of N-[N'-[[amino-[3-(2-bromophenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(4-ethoxyphenyl)prop-2-enamide?
N-[N'-[[amino-[3-(2-bromophenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(4-ethoxyphenyl)prop-2-enamide has a molecular weight of 499.37 g/mol, XLogP of 2.35, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[[amino-[3-(2-bromophenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(4-ethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 136643513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).