N'-(2-cyanoethyl)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-N'-phenylbutanediamide

C25H28FN3O3 — CID 56513063

IUPACN'-(2-cyanoethyl)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-N'-phenylbutanediamide
SMILESN#CCCN(C(=O)CCC(=O)NCC1(c2cccc(F)c2)CCOCC1)c1ccccc1
InChIInChI=1S/C25H28FN3O3/c26-21-7-4-6-20(18-21)25(12-16-32-17-13-25)19-28-23(30)10-11-24(31)29(15-5-14-27)22-8-2-1-3-9-22/h1-4,6-9,18H,5,10-13,15-17,19H2,(H,28,30)
InChIKeyLEUIWCZRBBDQFH-UHFFFAOYSA-N
MW437.52 g/mol
LogP3.72
Rot. Bonds9

About N'-(2-cyanoethyl)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-N'-phenylbutanediamide

N'-(2-cyanoethyl)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-N'-phenylbutanediamide (PubChem CID 56513063) has the molecular formula C25H28FN3O3 and a molecular weight of 437.52 g/mol. Its IUPAC name is N'-(2-cyanoethyl)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-N'-phenylbutanediamide.

Molecular Properties

Compound NameN'-(2-cyanoethyl)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-N'-phenylbutanediamide
PubChem CID56513063
Molecular FormulaC25H28FN3O3
Molecular Weight437.52 g/mol
Exact Mass437.21
IUPAC NameN'-(2-cyanoethyl)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-N'-phenylbutanediamide
SMILESN#CCCN(C(=O)CCC(=O)NCC1(c2cccc(F)c2)CCOCC1)c1ccccc1
InChIInChI=1S/C25H28FN3O3/c26-21-7-4-6-20(18-21)25(12-16-32-17-13-25)19-28-23(30)10-11-24(31)29(15-5-14-27)22-8-2-1-3-9-22/h1-4,6-9,18H,5,10-13,15-17,19H2,(H,28,30)
InChIKeyLEUIWCZRBBDQFH-UHFFFAOYSA-N
XLogP3.72
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-fluorophenyl)-N-[(4-phenyloxan-4-yl)methyl]acetamide
CID 110739567
N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(4-methylpyrazol-1-yl)propanamide
CID 118776703
N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2,2-dimethylpropanamide
CID 47071322
3-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]propanamide
CID 46974939
N'-(2-cyanoethyl)-N-[2-(3,5-dichlorophenyl)ethyl]-N'-phenylbutanediamide
CID 56538942
N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-(2-methoxyphenoxy)acetamide
CID 51125078
1-(2-cyano-4-fluorophenyl)-3-[(4-phenyloxan-4-yl)methyl]urea
CID 78896439
2,4-difluoro-N-[4-oxo-4-[(4-phenyloxan-4-yl)methylamino]butyl]benzamide
CID 55658381
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-4-oxo-4-phenylbutanamide
CID 47070990
N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-morpholin-3-ylacetamide
CID 56911914
N'-(2-cyanoethyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N'-phenylbutanediamide
CID 56513603
N'-(2-cyanoethyl)-N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N'-phenylbutanediamide
CID 56505286

Frequently Asked Questions

What is the IUPAC name of N'-(2-cyanoethyl)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-N'-phenylbutanediamide?
The IUPAC name of N'-(2-cyanoethyl)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-N'-phenylbutanediamide (CID 56513063) is N'-(2-cyanoethyl)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-N'-phenylbutanediamide.
What is the SMILES notation for N'-(2-cyanoethyl)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-N'-phenylbutanediamide?
The canonical SMILES for N'-(2-cyanoethyl)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-N'-phenylbutanediamide is N#CCCN(C(=O)CCC(=O)NCC1(c2cccc(F)c2)CCOCC1)c1ccccc1.
What is the InChIKey of N'-(2-cyanoethyl)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-N'-phenylbutanediamide?
The InChIKey is LEUIWCZRBBDQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O3/c26-21-7-4-6-20(18-21)25(12-16-32-17-13-25)19-28-23(30)10-11-24(31)29(15-5-14-27)22-8-2-1-3-9-22/h1-4,6-9,18H,5,10-13,15-17,19H2,(H,28,30).
What are the key properties of N'-(2-cyanoethyl)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-N'-phenylbutanediamide?
N'-(2-cyanoethyl)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-N'-phenylbutanediamide has a molecular weight of 437.52 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-cyanoethyl)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-N'-phenylbutanediamide is sourced from PubChem (CID 56513063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).