N-(2-bromophenyl)-N'-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]propanediamide

C20H18BrN3O4 — CID 4022638

IUPACN-(2-bromophenyl)-N'-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]propanediamide
SMILESC#CCOc1c(C=NNC(=O)CC(=O)Nc2ccccc2Br)cccc1OC
InChIInChI=1S/C20H18BrN3O4/c1-3-11-28-20-14(7-6-10-17(20)27-2)13-22-24-19(26)12-18(25)23-16-9-5-4-8-15(16)21/h1,4-10,13H,11-12H2,2H3,(H,23,25)(H,24,26)
InChIKeySXYVAMKFKRSAAJ-UHFFFAOYSA-N
MW444.29 g/mol
LogP2.95
Rot. Bonds8

About N-(2-bromophenyl)-N'-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]propanediamide

N-(2-bromophenyl)-N'-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]propanediamide (PubChem CID 4022638) has the molecular formula C20H18BrN3O4 and a molecular weight of 444.29 g/mol. Its IUPAC name is N-(2-bromophenyl)-N'-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]propanediamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-N'-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]propanediamide
PubChem CID4022638
Molecular FormulaC20H18BrN3O4
Molecular Weight444.29 g/mol
Exact Mass443.05
IUPAC NameN-(2-bromophenyl)-N'-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]propanediamide
SMILESC#CCOc1c(C=NNC(=O)CC(=O)Nc2ccccc2Br)cccc1OC
InChIInChI=1S/C20H18BrN3O4/c1-3-11-28-20-14(7-6-10-17(20)27-2)13-22-24-19(26)12-18(25)23-16-9-5-4-8-15(16)21/h1,4-10,13H,11-12H2,2H3,(H,23,25)(H,24,26)
InChIKeySXYVAMKFKRSAAJ-UHFFFAOYSA-N
XLogP2.95
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.29
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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-bromophenyl)-N'-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]propanediamide 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

N-(2-chlorophenyl)-N'-[(2-ethoxy-3-methoxyphenyl)methylideneamino]propanediamide
CID 5111842
2-fluoro-N-[3-[2-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide
CID 5028207
N-(2-methoxyphenyl)-N'-[(E)-(2-prop-2-ynoxyphenyl)methylideneamino]oxamide
CID 51061190
4-(2,4-dichlorophenoxy)-N-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]butanamide
CID 4272633
N'-[(2-ethoxy-3-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 5115888
(NE)-N-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]hydroxylamine
CID 10104391
N'-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(2,4-dimethylphenyl)propanediamide
CID 5129271
N'-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2-bromophenyl)propanediamide
CID 5028132
N'-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
CID 135717008
N-(2-bromophenyl)-N'-[(2-hydroxy-3-methoxyphenyl)methylideneamino]oxamide
CID 4029992
N'-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(2-fluorophenyl)butanediamide
CID 3978746
N'-[(2,3-dimethoxyphenyl)methylideneamino]-N-(2,4-dimethylphenyl)propanediamide
CID 4270382

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-N'-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]propanediamide?
The IUPAC name of N-(2-bromophenyl)-N'-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]propanediamide (CID 4022638) is N-(2-bromophenyl)-N'-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]propanediamide.
What is the SMILES notation for N-(2-bromophenyl)-N'-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]propanediamide?
The canonical SMILES for N-(2-bromophenyl)-N'-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]propanediamide is C#CCOc1c(C=NNC(=O)CC(=O)Nc2ccccc2Br)cccc1OC.
What is the InChIKey of N-(2-bromophenyl)-N'-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]propanediamide?
The InChIKey is SXYVAMKFKRSAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O4/c1-3-11-28-20-14(7-6-10-17(20)27-2)13-22-24-19(26)12-18(25)23-16-9-5-4-8-15(16)21/h1,4-10,13H,11-12H2,2H3,(H,23,25)(H,24,26).
What are the key properties of N-(2-bromophenyl)-N'-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]propanediamide?
N-(2-bromophenyl)-N'-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]propanediamide has a molecular weight of 444.29 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-N'-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]propanediamide is sourced from PubChem (CID 4022638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).