N-[3-[[[2-(4-fluorophenyl)-2-hydroxyethyl]carbamoylamino]methyl]phenyl]-2-methylbutanamide

C21H26FN3O3 — CID 87005981

IUPACN-[3-[[[2-(4-fluorophenyl)-2-hydroxyethyl]carbamoylamino]methyl]phenyl]-2-methylbutanamide
SMILESCCC(C)C(=O)Nc1cccc(CNC(=O)NCC(O)c2ccc(F)cc2)c1
InChIInChI=1S/C21H26FN3O3/c1-3-14(2)20(27)25-18-6-4-5-15(11-18)12-23-21(28)24-13-19(26)16-7-9-17(22)10-8-16/h4-11,14,19,26H,3,12-13H2,1-2H3,(H,25,27)(H2,23,24,28)
InChIKeySXTOIEQLLNKCGK-UHFFFAOYSA-N
MW387.46 g/mol
LogP3.34
Rot. Bonds8

About N-[3-[[[2-(4-fluorophenyl)-2-hydroxyethyl]carbamoylamino]methyl]phenyl]-2-methylbutanamide

N-[3-[[[2-(4-fluorophenyl)-2-hydroxyethyl]carbamoylamino]methyl]phenyl]-2-methylbutanamide (PubChem CID 87005981) has the molecular formula C21H26FN3O3 and a molecular weight of 387.46 g/mol. Its IUPAC name is N-[3-[[[2-(4-fluorophenyl)-2-hydroxyethyl]carbamoylamino]methyl]phenyl]-2-methylbutanamide.

Molecular Properties

Compound NameN-[3-[[[2-(4-fluorophenyl)-2-hydroxyethyl]carbamoylamino]methyl]phenyl]-2-methylbutanamide
PubChem CID87005981
Molecular FormulaC21H26FN3O3
Molecular Weight387.46 g/mol
Exact Mass387.20
IUPAC NameN-[3-[[[2-(4-fluorophenyl)-2-hydroxyethyl]carbamoylamino]methyl]phenyl]-2-methylbutanamide
SMILESCCC(C)C(=O)Nc1cccc(CNC(=O)NCC(O)c2ccc(F)cc2)c1
InChIInChI=1S/C21H26FN3O3/c1-3-14(2)20(27)25-18-6-4-5-15(11-18)12-23-21(28)24-13-19(26)16-7-9-17(22)10-8-16/h4-11,14,19,26H,3,12-13H2,1-2H3,(H,25,27)(H2,23,24,28)
InChIKeySXTOIEQLLNKCGK-UHFFFAOYSA-N
XLogP3.34
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[(3-methylphenyl)methyl]urea
CID 110893364
1-[3-(ethylsulfanylmethyl)phenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea
CID 111475152
3-[[[2-(4-fluorophenyl)-2-hydroxyethyl]carbamoylamino]methyl]-N-propylbenzamide
CID 86996508
2-methyl-N-[3-[(piperidin-4-ylmethylcarbamoylamino)methyl]phenyl]butanamide
CID 166237669
N-[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]-2-methylbutanamide;hydrochloride
CID 119285748
3-chloro-2-methyl-N-[[3-(2-methylpropanoylamino)phenyl]methyl]propanamide
CID 62728650
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]urea
CID 110895643
N-[[3-(2-methylbutanoylamino)phenyl]methyl]-4-methylsulfanylbenzamide
CID 78882027
1-[(3-fluorophenyl)methyl]-3-(2-hydroxypropyl)urea
CID 117235352
1-(3-ethylphenyl)-3-[(2R)-2-hydroxy-2-(4-methylphenyl)ethyl]urea
CID 51944765
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[[4-(methoxymethyl)phenyl]methyl]urea
CID 110893336
4-amino-N-[[3-(2-methylbutanoylamino)phenyl]methyl]benzamide
CID 119716862

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[2-(4-fluorophenyl)-2-hydroxyethyl]carbamoylamino]methyl]phenyl]-2-methylbutanamide?
The IUPAC name of N-[3-[[[2-(4-fluorophenyl)-2-hydroxyethyl]carbamoylamino]methyl]phenyl]-2-methylbutanamide (CID 87005981) is N-[3-[[[2-(4-fluorophenyl)-2-hydroxyethyl]carbamoylamino]methyl]phenyl]-2-methylbutanamide.
What is the SMILES notation for N-[3-[[[2-(4-fluorophenyl)-2-hydroxyethyl]carbamoylamino]methyl]phenyl]-2-methylbutanamide?
The canonical SMILES for N-[3-[[[2-(4-fluorophenyl)-2-hydroxyethyl]carbamoylamino]methyl]phenyl]-2-methylbutanamide is CCC(C)C(=O)Nc1cccc(CNC(=O)NCC(O)c2ccc(F)cc2)c1.
What is the InChIKey of N-[3-[[[2-(4-fluorophenyl)-2-hydroxyethyl]carbamoylamino]methyl]phenyl]-2-methylbutanamide?
The InChIKey is SXTOIEQLLNKCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O3/c1-3-14(2)20(27)25-18-6-4-5-15(11-18)12-23-21(28)24-13-19(26)16-7-9-17(22)10-8-16/h4-11,14,19,26H,3,12-13H2,1-2H3,(H,25,27)(H2,23,24,28).
What are the key properties of N-[3-[[[2-(4-fluorophenyl)-2-hydroxyethyl]carbamoylamino]methyl]phenyl]-2-methylbutanamide?
N-[3-[[[2-(4-fluorophenyl)-2-hydroxyethyl]carbamoylamino]methyl]phenyl]-2-methylbutanamide has a molecular weight of 387.46 g/mol, XLogP of 3.34, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[2-(4-fluorophenyl)-2-hydroxyethyl]carbamoylamino]methyl]phenyl]-2-methylbutanamide is sourced from PubChem (CID 87005981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).