4-chloro-N-[2-[[2-(2-cyanophenoxy)-3-methylbutanoyl]amino]ethyl]benzamide

C21H22ClN3O3 — CID 55940470

IUPAC4-chloro-N-[2-[[2-(2-cyanophenoxy)-3-methylbutanoyl]amino]ethyl]benzamide
SMILESCC(C)C(Oc1ccccc1C#N)C(=O)NCCNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN3O3/c1-14(2)19(28-18-6-4-3-5-16(18)13-23)21(27)25-12-11-24-20(26)15-7-9-17(22)10-8-15/h3-10,14,19H,11-12H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyYPHDSQKPNLGAOH-UHFFFAOYSA-N
MW399.88 g/mol
LogP3.16
Rot. Bonds8

About 4-chloro-N-[2-[[2-(2-cyanophenoxy)-3-methylbutanoyl]amino]ethyl]benzamide

4-chloro-N-[2-[[2-(2-cyanophenoxy)-3-methylbutanoyl]amino]ethyl]benzamide (PubChem CID 55940470) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is 4-chloro-N-[2-[[2-(2-cyanophenoxy)-3-methylbutanoyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[[2-(2-cyanophenoxy)-3-methylbutanoyl]amino]ethyl]benzamide
PubChem CID55940470
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name4-chloro-N-[2-[[2-(2-cyanophenoxy)-3-methylbutanoyl]amino]ethyl]benzamide
SMILESCC(C)C(Oc1ccccc1C#N)C(=O)NCCNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN3O3/c1-14(2)19(28-18-6-4-3-5-16(18)13-23)21(27)25-12-11-24-20(26)15-7-9-17(22)10-8-15/h3-10,14,19H,11-12H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyYPHDSQKPNLGAOH-UHFFFAOYSA-N
XLogP3.16
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-chloro-N-[2-[[2-(2-cyanophenoxy)-3-methylbutanoyl]amino]ethyl]benzamide with MolForge

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Related Compounds

2-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile
CID 7560443
2-(2-cyanophenoxy)-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 55928847
2-(2-cyanophenoxy)-3-methyl-N-[(1-phenylcyclopropyl)methyl]butanamide
CID 55939515
cyclohexyl 3-[[(2R)-2-(2-cyanophenoxy)-3-methylbutanoyl]amino]propanoate
CID 100746043
N-[3-[[[2-(2-cyanophenoxy)-3-methylbutanoyl]amino]methyl]phenyl]-4-methylbenzamide
CID 55945915
2-(2-cyanophenoxy)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-3-methylbutanamide
CID 55930035
N-[2-(4-bromoanilino)-2-oxoethyl]-2-(2-cyanophenoxy)-3-methylbutanamide
CID 55960042
2-(2-cyanophenoxy)-3-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]butanamide
CID 55941076
N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(2-cyanophenoxy)-3-methylbutanamide
CID 55940464
2-(2-cyanophenoxy)-3-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]butanamide
CID 87040479
2-(2-cyanophenoxy)-N-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-3-methylbutanamide
CID 55959747
2-(2-cyanophenoxy)-3-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]butanamide
CID 71880999

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[[2-(2-cyanophenoxy)-3-methylbutanoyl]amino]ethyl]benzamide?
The IUPAC name of 4-chloro-N-[2-[[2-(2-cyanophenoxy)-3-methylbutanoyl]amino]ethyl]benzamide (CID 55940470) is 4-chloro-N-[2-[[2-(2-cyanophenoxy)-3-methylbutanoyl]amino]ethyl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-[[2-(2-cyanophenoxy)-3-methylbutanoyl]amino]ethyl]benzamide?
The canonical SMILES for 4-chloro-N-[2-[[2-(2-cyanophenoxy)-3-methylbutanoyl]amino]ethyl]benzamide is CC(C)C(Oc1ccccc1C#N)C(=O)NCCNC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[2-[[2-(2-cyanophenoxy)-3-methylbutanoyl]amino]ethyl]benzamide?
The InChIKey is YPHDSQKPNLGAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-14(2)19(28-18-6-4-3-5-16(18)13-23)21(27)25-12-11-24-20(26)15-7-9-17(22)10-8-15/h3-10,14,19H,11-12H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of 4-chloro-N-[2-[[2-(2-cyanophenoxy)-3-methylbutanoyl]amino]ethyl]benzamide?
4-chloro-N-[2-[[2-(2-cyanophenoxy)-3-methylbutanoyl]amino]ethyl]benzamide has a molecular weight of 399.88 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[[2-(2-cyanophenoxy)-3-methylbutanoyl]amino]ethyl]benzamide is sourced from PubChem (CID 55940470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).