N-[2-[(2E)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide

C22H22BrN3O4 — CID 45055081

IUPACN-[2-[(2E)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide
SMILESC#CCOc1ccc(Br)cc1/C=N/NC(=O)CNC(=O)c1ccc(OCCC)cc1
InChIInChI=1S/C22H22BrN3O4/c1-3-11-29-19-8-5-16(6-9-19)22(28)24-15-21(27)26-25-14-17-13-18(23)7-10-20(17)30-12-4-2/h2,5-10,13-14H,3,11-12,15H2,1H3,(H,24,28)(H,26,27)/b25-14+
InChIKeyRDAHZBRMAFZFKG-AFUMVMLFSA-N
MW472.34 g/mol
LogP3.13
Rot. Bonds10

About N-[2-[(2E)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide

N-[2-[(2E)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide (PubChem CID 45055081) has the molecular formula C22H22BrN3O4 and a molecular weight of 472.34 g/mol. Its IUPAC name is N-[2-[(2E)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide.

Molecular Properties

Compound NameN-[2-[(2E)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide
PubChem CID45055081
Molecular FormulaC22H22BrN3O4
Molecular Weight472.34 g/mol
Exact Mass471.08
IUPAC NameN-[2-[(2E)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide
SMILESC#CCOc1ccc(Br)cc1/C=N/NC(=O)CNC(=O)c1ccc(OCCC)cc1
InChIInChI=1S/C22H22BrN3O4/c1-3-11-29-19-8-5-16(6-9-19)22(28)24-15-21(27)26-25-14-17-13-18(23)7-10-20(17)30-12-4-2/h2,5-10,13-14H,3,11-12,15H2,1H3,(H,24,28)(H,26,27)/b25-14+
InChIKeyRDAHZBRMAFZFKG-AFUMVMLFSA-N
XLogP3.13
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.34
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-[(2E)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-N-[2-[(2E)-2-[(5-bromo-2-propoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 51061124
N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 133169716
[4-bromo-2-[[[2-[(4-propoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 3717303
N-[(Z)-(5-bromo-2-ethoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 51391605
N-[2-[2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 3678693
[4-bromo-2-[[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3764467
4-propoxy-N-[(E)-(2-prop-2-ynoxyphenyl)methylideneamino]benzamide
CID 133169686
N-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
CID 126318733
[4-bromo-2-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 4636981
N-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 21370809
N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3,5-dimethoxybenzamide
CID 6300994
N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-4-tert-butylbenzamide
CID 51061812

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2E)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide?
The IUPAC name of N-[2-[(2E)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide (CID 45055081) is N-[2-[(2E)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide.
What is the SMILES notation for N-[2-[(2E)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide?
The canonical SMILES for N-[2-[(2E)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide is C#CCOc1ccc(Br)cc1/C=N/NC(=O)CNC(=O)c1ccc(OCCC)cc1.
What is the InChIKey of N-[2-[(2E)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide?
The InChIKey is RDAHZBRMAFZFKG-AFUMVMLFSA-N. The full InChI is InChI=1S/C22H22BrN3O4/c1-3-11-29-19-8-5-16(6-9-19)22(28)24-15-21(27)26-25-14-17-13-18(23)7-10-20(17)30-12-4-2/h2,5-10,13-14H,3,11-12,15H2,1H3,(H,24,28)(H,26,27)/b25-14+.
What are the key properties of N-[2-[(2E)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide?
N-[2-[(2E)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide has a molecular weight of 472.34 g/mol, XLogP of 3.13, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2E)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide is sourced from PubChem (CID 45055081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).