N-(2-bromophenyl)-N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-2-methylpropanediamide

C22H26BrN3O4 — CID 3897659

IUPACN-(2-bromophenyl)-N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-2-methylpropanediamide
SMILESCCCOc1ccc(C=NNC(=O)C(C)C(=O)Nc2ccccc2Br)cc1OCC
InChIInChI=1S/C22H26BrN3O4/c1-4-12-30-19-11-10-16(13-20(19)29-5-2)14-24-26-22(28)15(3)21(27)25-18-9-7-6-8-17(18)23/h6-11,13-15H,4-5,12H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyNYRFPIQOXMJWMV-UHFFFAOYSA-N
MW476.37 g/mol
LogP4.36
Rot. Bonds10

About N-(2-bromophenyl)-N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-2-methylpropanediamide

N-(2-bromophenyl)-N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-2-methylpropanediamide (PubChem CID 3897659) has the molecular formula C22H26BrN3O4 and a molecular weight of 476.37 g/mol. Its IUPAC name is N-(2-bromophenyl)-N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-2-methylpropanediamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-2-methylpropanediamide
PubChem CID3897659
Molecular FormulaC22H26BrN3O4
Molecular Weight476.37 g/mol
Exact Mass475.11
IUPAC NameN-(2-bromophenyl)-N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-2-methylpropanediamide
SMILESCCCOc1ccc(C=NNC(=O)C(C)C(=O)Nc2ccccc2Br)cc1OCC
InChIInChI=1S/C22H26BrN3O4/c1-4-12-30-19-11-10-16(13-20(19)29-5-2)14-24-26-22(28)15(3)21(27)25-18-9-7-6-8-17(18)23/h6-11,13-15H,4-5,12H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyNYRFPIQOXMJWMV-UHFFFAOYSA-N
XLogP4.36
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.37
LogP ≤ 54.36
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'}

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Related Compounds

N-(2-bromophenyl)-N'-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-methylpropanediamide
CID 3487671
N-(2-bromophenyl)-N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylpropanediamide
CID 3371502
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-bromophenyl)-2-methylpropanediamide
CID 3971925
N-(2-bromophenyl)-N'-[(2-ethoxyphenyl)methylideneamino]-2-methylpropanediamide
CID 4619867
N-(2-bromophenyl)-N'-[(3-bromo-4-prop-2-enoxyphenyl)methylideneamino]-2-methylpropanediamide
CID 4014543
N-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide
CID 3367015
N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-N-(2-ethylphenyl)propanediamide
CID 5217446
N-(2-bromophenyl)-N'-[(3-methoxy-4-methylphenyl)methylideneamino]-2-methylpropanediamide
CID 5180733
ethyl 4-[[2-[4-[[[3-(2-bromoanilino)-2-methyl-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetyl]amino]benzoate
CID 4693234
N-(2-bromophenyl)-2-methyl-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]propanediamide
CID 4285375
N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide
CID 5040782
N-[(3,4-diethoxyphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide
CID 3643753

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-2-methylpropanediamide?
The IUPAC name of N-(2-bromophenyl)-N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-2-methylpropanediamide (CID 3897659) is N-(2-bromophenyl)-N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-2-methylpropanediamide.
What is the SMILES notation for N-(2-bromophenyl)-N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-2-methylpropanediamide?
The canonical SMILES for N-(2-bromophenyl)-N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-2-methylpropanediamide is CCCOc1ccc(C=NNC(=O)C(C)C(=O)Nc2ccccc2Br)cc1OCC.
What is the InChIKey of N-(2-bromophenyl)-N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-2-methylpropanediamide?
The InChIKey is NYRFPIQOXMJWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O4/c1-4-12-30-19-11-10-16(13-20(19)29-5-2)14-24-26-22(28)15(3)21(27)25-18-9-7-6-8-17(18)23/h6-11,13-15H,4-5,12H2,1-3H3,(H,25,27)(H,26,28).
What are the key properties of N-(2-bromophenyl)-N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-2-methylpropanediamide?
N-(2-bromophenyl)-N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-2-methylpropanediamide has a molecular weight of 476.37 g/mol, XLogP of 4.36, 10 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-ethoxy-4-propoxyphenyl)methylideneamino]-2-methylpropanediamide is sourced from PubChem (CID 3897659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).