N'-[2-(3-fluoro-4-methoxyphenyl)ethyl]-N-(2-phenylethyl)hexanediamide

C23H29FN2O3 — CID 21282395

IUPACN'-[2-(3-fluoro-4-methoxyphenyl)ethyl]-N-(2-phenylethyl)hexanediamide
SMILESCOc1ccc(CCNC(=O)CCCCC(=O)NCCc2ccccc2)cc1F
InChIInChI=1S/C23H29FN2O3/c1-29-21-12-11-19(17-20(21)24)14-16-26-23(28)10-6-5-9-22(27)25-15-13-18-7-3-2-4-8-18/h2-4,7-8,11-12,17H,5-6,9-10,13-16H2,1H3,(H,25,27)(H,26,28)
InChIKeyORUZGMDEBSHLJH-UHFFFAOYSA-N
MW400.49 g/mol
LogP3.41
Rot. Bonds12

About N'-[2-(3-fluoro-4-methoxyphenyl)ethyl]-N-(2-phenylethyl)hexanediamide

N'-[2-(3-fluoro-4-methoxyphenyl)ethyl]-N-(2-phenylethyl)hexanediamide (PubChem CID 21282395) has the molecular formula C23H29FN2O3 and a molecular weight of 400.49 g/mol. Its IUPAC name is N'-[2-(3-fluoro-4-methoxyphenyl)ethyl]-N-(2-phenylethyl)hexanediamide.

Molecular Properties

Compound NameN'-[2-(3-fluoro-4-methoxyphenyl)ethyl]-N-(2-phenylethyl)hexanediamide
PubChem CID21282395
Molecular FormulaC23H29FN2O3
Molecular Weight400.49 g/mol
Exact Mass400.22
IUPAC NameN'-[2-(3-fluoro-4-methoxyphenyl)ethyl]-N-(2-phenylethyl)hexanediamide
SMILESCOc1ccc(CCNC(=O)CCCCC(=O)NCCc2ccccc2)cc1F
InChIInChI=1S/C23H29FN2O3/c1-29-21-12-11-19(17-20(21)24)14-16-26-23(28)10-6-5-9-22(27)25-15-13-18-7-3-2-4-8-18/h2-4,7-8,11-12,17H,5-6,9-10,13-16H2,1H3,(H,25,27)(H,26,28)
InChIKeyORUZGMDEBSHLJH-UHFFFAOYSA-N
XLogP3.41
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]butanamide;hydrochloride
CID 119318463
3-amino-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]propanamide;hydrochloride
CID 119318444
N'-[2-(3-fluoro-4,5-dimethoxyphenyl)ethyl]-N-(2-phenylethyl)hexanediamide
CID 19838083
3-(3-fluoro-4-methoxyphenyl)-N-(2-phenylsulfanylethyl)propanamide
CID 51275993
N-(3-aminopropyl)-3-(3-fluoro-4-methoxyphenyl)propanamide;hydrochloride
CID 119405460
3-(3-fluoro-4-methoxyphenyl)-N-[3-(methylamino)propyl]propanamide;hydrochloride
CID 119430182
(3-fluoro-4-methoxyphenyl)methyl-methyl-[2-oxo-2-(3-phenylpropylamino)ethyl]azanium
CID 9431673
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-5-phenylpentanamide
CID 20969090
N-[2-(3,4-dimethoxyphenyl)ethyl]hexanamide
CID 5073739
2-(5-fluoro-2-methoxyphenyl)-N-(2-phenylethyl)acetamide
CID 110767149
N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-2-(propan-2-ylamino)acetamide
CID 115158297
N-(2-phenylethyl)-4-trimethoxysilylbutanamide
CID 174613430

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3-fluoro-4-methoxyphenyl)ethyl]-N-(2-phenylethyl)hexanediamide?
The IUPAC name of N'-[2-(3-fluoro-4-methoxyphenyl)ethyl]-N-(2-phenylethyl)hexanediamide (CID 21282395) is N'-[2-(3-fluoro-4-methoxyphenyl)ethyl]-N-(2-phenylethyl)hexanediamide.
What is the SMILES notation for N'-[2-(3-fluoro-4-methoxyphenyl)ethyl]-N-(2-phenylethyl)hexanediamide?
The canonical SMILES for N'-[2-(3-fluoro-4-methoxyphenyl)ethyl]-N-(2-phenylethyl)hexanediamide is COc1ccc(CCNC(=O)CCCCC(=O)NCCc2ccccc2)cc1F.
What is the InChIKey of N'-[2-(3-fluoro-4-methoxyphenyl)ethyl]-N-(2-phenylethyl)hexanediamide?
The InChIKey is ORUZGMDEBSHLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O3/c1-29-21-12-11-19(17-20(21)24)14-16-26-23(28)10-6-5-9-22(27)25-15-13-18-7-3-2-4-8-18/h2-4,7-8,11-12,17H,5-6,9-10,13-16H2,1H3,(H,25,27)(H,26,28).
What are the key properties of N'-[2-(3-fluoro-4-methoxyphenyl)ethyl]-N-(2-phenylethyl)hexanediamide?
N'-[2-(3-fluoro-4-methoxyphenyl)ethyl]-N-(2-phenylethyl)hexanediamide has a molecular weight of 400.49 g/mol, XLogP of 3.41, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3-fluoro-4-methoxyphenyl)ethyl]-N-(2-phenylethyl)hexanediamide is sourced from PubChem (CID 21282395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).