N'-[(2-ethynylphenyl)methyl]-N-[2-(2-hydroxyethoxy)ethyl]-N'-(2-methylphenyl)butanediamide

C24H28N2O4 — CID 166884212

IUPACN'-[(2-ethynylphenyl)methyl]-N-[2-(2-hydroxyethoxy)ethyl]-N'-(2-methylphenyl)butanediamide
SMILESC#Cc1ccccc1CN(C(=O)CCC(=O)NCCOCCO)c1ccccc1C
InChIInChI=1S/C24H28N2O4/c1-3-20-9-5-6-10-21(20)18-26(22-11-7-4-8-19(22)2)24(29)13-12-23(28)25-14-16-30-17-15-27/h1,4-11,27H,12-18H2,2H3,(H,25,28)
InChIKeySKAJIHKSUPVPSN-UHFFFAOYSA-N
MW408.50 g/mol
LogP2.41
Rot. Bonds11

About N'-[(2-ethynylphenyl)methyl]-N-[2-(2-hydroxyethoxy)ethyl]-N'-(2-methylphenyl)butanediamide

N'-[(2-ethynylphenyl)methyl]-N-[2-(2-hydroxyethoxy)ethyl]-N'-(2-methylphenyl)butanediamide (PubChem CID 166884212) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is N'-[(2-ethynylphenyl)methyl]-N-[2-(2-hydroxyethoxy)ethyl]-N'-(2-methylphenyl)butanediamide.

Molecular Properties

Compound NameN'-[(2-ethynylphenyl)methyl]-N-[2-(2-hydroxyethoxy)ethyl]-N'-(2-methylphenyl)butanediamide
PubChem CID166884212
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC NameN'-[(2-ethynylphenyl)methyl]-N-[2-(2-hydroxyethoxy)ethyl]-N'-(2-methylphenyl)butanediamide
SMILESC#Cc1ccccc1CN(C(=O)CCC(=O)NCCOCCO)c1ccccc1C
InChIInChI=1S/C24H28N2O4/c1-3-20-9-5-6-10-21(20)18-26(22-11-7-4-8-19(22)2)24(29)13-12-23(28)25-14-16-30-17-15-27/h1,4-11,27H,12-18H2,2H3,(H,25,28)
InChIKeySKAJIHKSUPVPSN-UHFFFAOYSA-N
XLogP2.41
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[2-[2-[2-[[4-[N-[(2-ethynylphenyl)methyl]-2-methylanilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 166884272
N-[(2-ethynylphenyl)methyl]-N-(2-methylphenyl)-3-(propanoylamino)propanamide
CID 174308034
tert-butyl N-[2-[2-[2-[[6-[2-ethenyl-N-[(2-methylphenyl)methyl]anilino]-6-oxohexanoyl]amino]ethoxy]ethoxy]ethyl]carbamate
CID 170202758
N'-(2-ethenylphenyl)-N'-[(2-methylphenyl)methyl]-N-[2-[2-[2-[2-[(2-methylsulfonylpyrimidine-5-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethyl]butanediamide
CID 170104275
1-[2-(2-hydroxyethoxy)ethyl]-3-[2-(2-methylphenyl)ethyl]urea
CID 108899714
N-[2-(2-hydroxyethoxy)ethyl]-2-(2-methylphenoxy)acetamide
CID 60654502
2-[2-(aminomethyl)phenyl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide
CID 81322828
N-[2-(2-hydroxyethoxy)ethyl]-3-phenoxypropanamide
CID 60654485
2-(2-aminophenyl)-N-[2-(2-hydroxyethoxy)ethyl]acetamide
CID 62499909
2-(dimethylamino)-N-[2-(2-hydroxyethoxy)ethyl]benzamide
CID 110463514
3-amino-N-[2-(2-hydroxyethoxy)ethyl]propanamide
CID 61274475
2-(2-hydroxyethoxy)-N-[(2-methylphenyl)methyl]acetamide
CID 110678201

Frequently Asked Questions

What is the IUPAC name of N'-[(2-ethynylphenyl)methyl]-N-[2-(2-hydroxyethoxy)ethyl]-N'-(2-methylphenyl)butanediamide?
The IUPAC name of N'-[(2-ethynylphenyl)methyl]-N-[2-(2-hydroxyethoxy)ethyl]-N'-(2-methylphenyl)butanediamide (CID 166884212) is N'-[(2-ethynylphenyl)methyl]-N-[2-(2-hydroxyethoxy)ethyl]-N'-(2-methylphenyl)butanediamide.
What is the SMILES notation for N'-[(2-ethynylphenyl)methyl]-N-[2-(2-hydroxyethoxy)ethyl]-N'-(2-methylphenyl)butanediamide?
The canonical SMILES for N'-[(2-ethynylphenyl)methyl]-N-[2-(2-hydroxyethoxy)ethyl]-N'-(2-methylphenyl)butanediamide is C#Cc1ccccc1CN(C(=O)CCC(=O)NCCOCCO)c1ccccc1C.
What is the InChIKey of N'-[(2-ethynylphenyl)methyl]-N-[2-(2-hydroxyethoxy)ethyl]-N'-(2-methylphenyl)butanediamide?
The InChIKey is SKAJIHKSUPVPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-3-20-9-5-6-10-21(20)18-26(22-11-7-4-8-19(22)2)24(29)13-12-23(28)25-14-16-30-17-15-27/h1,4-11,27H,12-18H2,2H3,(H,25,28).
What are the key properties of N'-[(2-ethynylphenyl)methyl]-N-[2-(2-hydroxyethoxy)ethyl]-N'-(2-methylphenyl)butanediamide?
N'-[(2-ethynylphenyl)methyl]-N-[2-(2-hydroxyethoxy)ethyl]-N'-(2-methylphenyl)butanediamide has a molecular weight of 408.50 g/mol, XLogP of 2.41, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-ethynylphenyl)methyl]-N-[2-(2-hydroxyethoxy)ethyl]-N'-(2-methylphenyl)butanediamide is sourced from PubChem (CID 166884212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).