2-[4-[(3-butoxypropylamino)methyl]-5-chloro-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide

C25H35ClN2O4 — CID 66531947

IUPAC2-[4-[(3-butoxypropylamino)methyl]-5-chloro-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
SMILESCCCCOCCCNCc1cc(OCC)c(OCC(=O)Nc2ccc(C)cc2)cc1Cl
InChIInChI=1S/C25H35ClN2O4/c1-4-6-13-30-14-7-12-27-17-20-15-23(31-5-2)24(16-22(20)26)32-18-25(29)28-21-10-8-19(3)9-11-21/h8-11,15-16,27H,4-7,12-14,17-18H2,1-3H3,(H,28,29)
InChIKeyDYUKQJSDFXMGNG-UHFFFAOYSA-N
MW463.02 g/mol
LogP5.36
Rot. Bonds15

About 2-[4-[(3-butoxypropylamino)methyl]-5-chloro-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide

2-[4-[(3-butoxypropylamino)methyl]-5-chloro-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 66531947) has the molecular formula C25H35ClN2O4 and a molecular weight of 463.02 g/mol. Its IUPAC name is 2-[4-[(3-butoxypropylamino)methyl]-5-chloro-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(3-butoxypropylamino)methyl]-5-chloro-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
PubChem CID66531947
Molecular FormulaC25H35ClN2O4
Molecular Weight463.02 g/mol
Exact Mass462.23
IUPAC Name2-[4-[(3-butoxypropylamino)methyl]-5-chloro-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
SMILESCCCCOCCCNCc1cc(OCC)c(OCC(=O)Nc2ccc(C)cc2)cc1Cl
InChIInChI=1S/C25H35ClN2O4/c1-4-6-13-30-14-7-12-27-17-20-15-23(31-5-2)24(16-22(20)26)32-18-25(29)28-21-10-8-19(3)9-11-21/h8-11,15-16,27H,4-7,12-14,17-18H2,1-3H3,(H,28,29)
InChIKeyDYUKQJSDFXMGNG-UHFFFAOYSA-N
XLogP5.36
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.02
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[5-chloro-2-ethoxy-4-[[(4-methylphenyl)methylamino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66532030
2-[5-chloro-4-[[2-(diethylamino)ethylamino]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66538127
2-[5-chloro-4-[[2-(4-chlorophenyl)ethylamino]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66531956
2-[5-chloro-2-ethoxy-4-[(2-hydroxypropylamino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66531999
2-[5-chloro-2-methoxy-4-[(3-pyridin-2-yloxypropylamino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66530324
2-[5-chloro-2-ethoxy-4-[(2-methylbutan-2-ylamino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66531982
N-[(2-chloro-4,5-diethoxyphenyl)methyl]-3-ethoxypropan-1-amine
CID 66532498
2-[5-chloro-2-ethoxy-4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66531995
2-[5-chloro-4-[(2,4-dichloroanilino)methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66541717
N-tert-butyl-2-[4-(butylaminomethyl)-5-chloro-2-ethoxyphenoxy]acetamide
CID 66531408
2-[5-chloro-4-[[2-(4-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66530394
3-butoxy-N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-1-amine
CID 66530665

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-butoxypropylamino)methyl]-5-chloro-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[4-[(3-butoxypropylamino)methyl]-5-chloro-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide (CID 66531947) is 2-[4-[(3-butoxypropylamino)methyl]-5-chloro-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(3-butoxypropylamino)methyl]-5-chloro-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[(3-butoxypropylamino)methyl]-5-chloro-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide is CCCCOCCCNCc1cc(OCC)c(OCC(=O)Nc2ccc(C)cc2)cc1Cl.
What is the InChIKey of 2-[4-[(3-butoxypropylamino)methyl]-5-chloro-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is DYUKQJSDFXMGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClN2O4/c1-4-6-13-30-14-7-12-27-17-20-15-23(31-5-2)24(16-22(20)26)32-18-25(29)28-21-10-8-19(3)9-11-21/h8-11,15-16,27H,4-7,12-14,17-18H2,1-3H3,(H,28,29).
What are the key properties of 2-[4-[(3-butoxypropylamino)methyl]-5-chloro-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide?
2-[4-[(3-butoxypropylamino)methyl]-5-chloro-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 463.02 g/mol, XLogP of 5.36, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-butoxypropylamino)methyl]-5-chloro-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 66531947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).