N'-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)butanediamide

C27H28BrN3O4 — CID 3656589

IUPACN'-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)butanediamide
SMILESCCOc1cc(C=NNC(=O)CCC(=O)Nc2ccccc2C)ccc1OCc1ccc(Br)cc1
InChIInChI=1S/C27H28BrN3O4/c1-3-34-25-16-21(10-13-24(25)35-18-20-8-11-22(28)12-9-20)17-29-31-27(33)15-14-26(32)30-23-7-5-4-6-19(23)2/h4-13,16-17H,3,14-15,18H2,1-2H3,(H,30,32)(H,31,33)
InChIKeyCKIDRRXOMYWAIH-UHFFFAOYSA-N
MW538.44 g/mol
LogP5.60
Rot. Bonds11

About N'-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)butanediamide

N'-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)butanediamide (PubChem CID 3656589) has the molecular formula C27H28BrN3O4 and a molecular weight of 538.44 g/mol. Its IUPAC name is N'-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)butanediamide.

Molecular Properties

Compound NameN'-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)butanediamide
PubChem CID3656589
Molecular FormulaC27H28BrN3O4
Molecular Weight538.44 g/mol
Exact Mass537.13
IUPAC NameN'-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)butanediamide
SMILESCCOc1cc(C=NNC(=O)CCC(=O)Nc2ccccc2C)ccc1OCc1ccc(Br)cc1
InChIInChI=1S/C27H28BrN3O4/c1-3-34-25-16-21(10-13-24(25)35-18-20-8-11-22(28)12-9-20)17-29-31-27(33)15-14-26(32)30-23-7-5-4-6-19(23)2/h4-13,16-17H,3,14-15,18H2,1-2H3,(H,30,32)(H,31,33)
InChIKeyCKIDRRXOMYWAIH-UHFFFAOYSA-N
XLogP5.60
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.44
LogP ≤ 55.60
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'}

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Related Compounds

N'-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,5-dimethylphenyl)butanediamide
CID 4006167
N'-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-N-(2-methylphenyl)butanediamide
CID 3675833
N-(2-chlorophenyl)-N'-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanediamide
CID 3575688
N'-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide
CID 4993085
N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)butanediamide
CID 3428879
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(4-ethylphenyl)acetamide
CID 126368592
N'-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,3-dichlorophenyl)propanediamide
CID 4587955
N-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide
CID 3367015
1-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 5092049
N-(2,4-dimethylphenyl)-N'-[(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]propanediamide
CID 3685018
N'-[(3-ethoxy-4-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
CID 3513929
2-(3-bromophenoxy)-N-[(E)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 126021656

Frequently Asked Questions

What is the IUPAC name of N'-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)butanediamide?
The IUPAC name of N'-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)butanediamide (CID 3656589) is N'-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)butanediamide.
What is the SMILES notation for N'-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)butanediamide?
The canonical SMILES for N'-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)butanediamide is CCOc1cc(C=NNC(=O)CCC(=O)Nc2ccccc2C)ccc1OCc1ccc(Br)cc1.
What is the InChIKey of N'-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)butanediamide?
The InChIKey is CKIDRRXOMYWAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrN3O4/c1-3-34-25-16-21(10-13-24(25)35-18-20-8-11-22(28)12-9-20)17-29-31-27(33)15-14-26(32)30-23-7-5-4-6-19(23)2/h4-13,16-17H,3,14-15,18H2,1-2H3,(H,30,32)(H,31,33).
What are the key properties of N'-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)butanediamide?
N'-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)butanediamide has a molecular weight of 538.44 g/mol, XLogP of 5.60, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)butanediamide is sourced from PubChem (CID 3656589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).