N-(2-bromophenyl)-N'-[(2-methoxynaphthalen-1-yl)methylideneamino]-2-methylpropanediamide

C22H20BrN3O3 — CID 4311948

IUPACN-(2-bromophenyl)-N'-[(2-methoxynaphthalen-1-yl)methylideneamino]-2-methylpropanediamide
SMILESCOc1ccc2ccccc2c1C=NNC(=O)C(C)C(=O)Nc1ccccc1Br
InChIInChI=1S/C22H20BrN3O3/c1-14(21(27)25-19-10-6-5-9-18(19)23)22(28)26-24-13-17-16-8-4-3-7-15(16)11-12-20(17)29-2/h3-14H,1-2H3,(H,25,27)(H,26,28)
InChIKeyUAGJGORTOYEINZ-UHFFFAOYSA-N
MW454.32 g/mol
LogP4.34
Rot. Bonds6

About N-(2-bromophenyl)-N'-[(2-methoxynaphthalen-1-yl)methylideneamino]-2-methylpropanediamide

N-(2-bromophenyl)-N'-[(2-methoxynaphthalen-1-yl)methylideneamino]-2-methylpropanediamide (PubChem CID 4311948) has the molecular formula C22H20BrN3O3 and a molecular weight of 454.32 g/mol. Its IUPAC name is N-(2-bromophenyl)-N'-[(2-methoxynaphthalen-1-yl)methylideneamino]-2-methylpropanediamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-N'-[(2-methoxynaphthalen-1-yl)methylideneamino]-2-methylpropanediamide
PubChem CID4311948
Molecular FormulaC22H20BrN3O3
Molecular Weight454.32 g/mol
Exact Mass453.07
IUPAC NameN-(2-bromophenyl)-N'-[(2-methoxynaphthalen-1-yl)methylideneamino]-2-methylpropanediamide
SMILESCOc1ccc2ccccc2c1C=NNC(=O)C(C)C(=O)Nc1ccccc1Br
InChIInChI=1S/C22H20BrN3O3/c1-14(21(27)25-19-10-6-5-9-18(19)23)22(28)26-24-13-17-16-8-4-3-7-15(16)11-12-20(17)29-2/h3-14H,1-2H3,(H,25,27)(H,26,28)
InChIKeyUAGJGORTOYEINZ-UHFFFAOYSA-N
XLogP4.34
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.32
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(anthracen-9-ylmethylideneamino)-N'-(2-bromophenyl)-2-methylpropanediamide
CID 5224979
N-(2-bromophenyl)-2-methyl-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]propanediamide
CID 4285375
N'-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-N-(2-bromophenyl)-2-methylpropanediamide
CID 5138662
N-[(2-butoxynaphthalen-1-yl)methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide
CID 3924972
N-(2-bromophenyl)-N'-[(3-methoxy-4-methylphenyl)methylideneamino]-2-methylpropanediamide
CID 5180733
N-(2-bromophenyl)-N'-[(2-ethoxyphenyl)methylideneamino]-2-methylpropanediamide
CID 4619867
N'-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-N-(2-bromophenyl)-2-methylpropanediamide
CID 3875068
N-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide
CID 3998585
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-bromophenyl)-2-methylpropanediamide
CID 3971925
N-(2-bromophenyl)-N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-2-methylpropanediamide
CID 3897659
N-(2-bromophenyl)-N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-2-methylpropanediamide
CID 3636163
N-[(2-methoxynaphthalen-1-yl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 3467471

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-N'-[(2-methoxynaphthalen-1-yl)methylideneamino]-2-methylpropanediamide?
The IUPAC name of N-(2-bromophenyl)-N'-[(2-methoxynaphthalen-1-yl)methylideneamino]-2-methylpropanediamide (CID 4311948) is N-(2-bromophenyl)-N'-[(2-methoxynaphthalen-1-yl)methylideneamino]-2-methylpropanediamide.
What is the SMILES notation for N-(2-bromophenyl)-N'-[(2-methoxynaphthalen-1-yl)methylideneamino]-2-methylpropanediamide?
The canonical SMILES for N-(2-bromophenyl)-N'-[(2-methoxynaphthalen-1-yl)methylideneamino]-2-methylpropanediamide is COc1ccc2ccccc2c1C=NNC(=O)C(C)C(=O)Nc1ccccc1Br.
What is the InChIKey of N-(2-bromophenyl)-N'-[(2-methoxynaphthalen-1-yl)methylideneamino]-2-methylpropanediamide?
The InChIKey is UAGJGORTOYEINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O3/c1-14(21(27)25-19-10-6-5-9-18(19)23)22(28)26-24-13-17-16-8-4-3-7-15(16)11-12-20(17)29-2/h3-14H,1-2H3,(H,25,27)(H,26,28).
What are the key properties of N-(2-bromophenyl)-N'-[(2-methoxynaphthalen-1-yl)methylideneamino]-2-methylpropanediamide?
N-(2-bromophenyl)-N'-[(2-methoxynaphthalen-1-yl)methylideneamino]-2-methylpropanediamide has a molecular weight of 454.32 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-N'-[(2-methoxynaphthalen-1-yl)methylideneamino]-2-methylpropanediamide is sourced from PubChem (CID 4311948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).