N-(2-bromophenyl)-2-methyl-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]propanediamide

C20H22BrN3O5 — CID 4285375

IUPACN-(2-bromophenyl)-2-methyl-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]propanediamide
SMILESCOc1cc(C=NNC(=O)C(C)C(=O)Nc2ccccc2Br)cc(OC)c1OC
InChIInChI=1S/C20H22BrN3O5/c1-12(19(25)23-15-8-6-5-7-14(15)21)20(26)24-22-11-13-9-16(27-2)18(29-4)17(10-13)28-3/h5-12H,1-4H3,(H,23,25)(H,24,26)
InChIKeyAVVKFHCJNVFUFU-UHFFFAOYSA-N
MW464.32 g/mol
LogP3.20
Rot. Bonds8

About N-(2-bromophenyl)-2-methyl-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]propanediamide

N-(2-bromophenyl)-2-methyl-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]propanediamide (PubChem CID 4285375) has the molecular formula C20H22BrN3O5 and a molecular weight of 464.32 g/mol. Its IUPAC name is N-(2-bromophenyl)-2-methyl-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]propanediamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-2-methyl-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]propanediamide
PubChem CID4285375
Molecular FormulaC20H22BrN3O5
Molecular Weight464.32 g/mol
Exact Mass463.07
IUPAC NameN-(2-bromophenyl)-2-methyl-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]propanediamide
SMILESCOc1cc(C=NNC(=O)C(C)C(=O)Nc2ccccc2Br)cc(OC)c1OC
InChIInChI=1S/C20H22BrN3O5/c1-12(19(25)23-15-8-6-5-7-14(15)21)20(26)24-22-11-13-9-16(27-2)18(29-4)17(10-13)28-3/h5-12H,1-4H3,(H,23,25)(H,24,26)
InChIKeyAVVKFHCJNVFUFU-UHFFFAOYSA-N
XLogP3.20
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.32
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

N'-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-N-(2-bromophenyl)-2-methylpropanediamide
CID 5138662
N'-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-N-(2-bromophenyl)-2-methylpropanediamide
CID 3875068
N-(2-bromophenyl)-N'-[(3-methoxy-4-methylphenyl)methylideneamino]-2-methylpropanediamide
CID 5180733
N-(2-bromophenyl)-N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-2-methylpropanediamide
CID 3636163
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-bromophenyl)-2-methylpropanediamide
CID 3971925
N-(2-bromophenyl)-N'-[(2-methoxynaphthalen-1-yl)methylideneamino]-2-methylpropanediamide
CID 4311948
N-(2-bromophenyl)-N'-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-methylpropanediamide
CID 3487671
N-(2-bromophenyl)-N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-2-methylpropanediamide
CID 3897659
N-(anthracen-9-ylmethylideneamino)-N'-(2-bromophenyl)-2-methylpropanediamide
CID 5224979
N-(2-bromophenyl)-N'-[[4-(dimethylamino)phenyl]methylideneamino]-2-methylpropanediamide
CID 3874134
N-(2-bromophenyl)-N'-[(3-bromo-4-prop-2-enoxyphenyl)methylideneamino]-2-methylpropanediamide
CID 4014543
N'-[(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(2-bromophenyl)-2-methylpropanediamide
CID 3431926

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-2-methyl-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]propanediamide?
The IUPAC name of N-(2-bromophenyl)-2-methyl-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]propanediamide (CID 4285375) is N-(2-bromophenyl)-2-methyl-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]propanediamide.
What is the SMILES notation for N-(2-bromophenyl)-2-methyl-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]propanediamide?
The canonical SMILES for N-(2-bromophenyl)-2-methyl-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]propanediamide is COc1cc(C=NNC(=O)C(C)C(=O)Nc2ccccc2Br)cc(OC)c1OC.
What is the InChIKey of N-(2-bromophenyl)-2-methyl-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]propanediamide?
The InChIKey is AVVKFHCJNVFUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O5/c1-12(19(25)23-15-8-6-5-7-14(15)21)20(26)24-22-11-13-9-16(27-2)18(29-4)17(10-13)28-3/h5-12H,1-4H3,(H,23,25)(H,24,26).
What are the key properties of N-(2-bromophenyl)-2-methyl-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]propanediamide?
N-(2-bromophenyl)-2-methyl-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]propanediamide has a molecular weight of 464.32 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-2-methyl-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]propanediamide is sourced from PubChem (CID 4285375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).