2-(4-chloro-3-methylphenoxy)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide

C21H26ClN3O3 — CID 55838261

IUPAC2-(4-chloro-3-methylphenoxy)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide
SMILESCc1cc(OC(C)C(=O)NCc2ccc(NC(=O)NC(C)C)cc2)ccc1Cl
InChIInChI=1S/C21H26ClN3O3/c1-13(2)24-21(27)25-17-7-5-16(6-8-17)12-23-20(26)15(4)28-18-9-10-19(22)14(3)11-18/h5-11,13,15H,12H2,1-4H3,(H,23,26)(H2,24,25,27)
InChIKeyIRLSHBVZCACDLR-UHFFFAOYSA-N
MW403.91 g/mol
LogP4.26
Rot. Bonds7

About 2-(4-chloro-3-methylphenoxy)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide

2-(4-chloro-3-methylphenoxy)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide (PubChem CID 55838261) has the molecular formula C21H26ClN3O3 and a molecular weight of 403.91 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenoxy)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenoxy)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide
PubChem CID55838261
Molecular FormulaC21H26ClN3O3
Molecular Weight403.91 g/mol
Exact Mass403.17
IUPAC Name2-(4-chloro-3-methylphenoxy)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide
SMILESCc1cc(OC(C)C(=O)NCc2ccc(NC(=O)NC(C)C)cc2)ccc1Cl
InChIInChI=1S/C21H26ClN3O3/c1-13(2)24-21(27)25-17-7-5-16(6-8-17)12-23-20(26)15(4)28-18-9-10-19(22)14(3)11-18/h5-11,13,15H,12H2,1-4H3,(H,23,26)(H2,24,25,27)
InChIKeyIRLSHBVZCACDLR-UHFFFAOYSA-N
XLogP4.26
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chloro-3-methylphenoxy)-N-[[4-(dimethylamino)phenyl]methyl]propanamide
CID 53288784
2-(4-cyanophenoxy)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide
CID 46464883
2-(4-chloro-3-methylphenoxy)-N-[(4-piperidin-1-ylphenyl)methyl]propanamide
CID 132658438
(2S)-2-(4-chloro-3-methylphenoxy)-N-[(3-propan-2-yloxyphenyl)methyl]propanamide
CID 99132987
(2S)-2-(4-chloro-3-methylphenoxy)-N-[(2-methylphenyl)methyl]propanamide
CID 99132986
(2R)-2-(4-chloro-3-methylphenoxy)-N-(pyridin-3-ylmethyl)propanamide
CID 890845
2-(2,5-dichlorophenyl)sulfanyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide
CID 55838406
2-(4-chloro-3-methylphenoxy)-N-(4-iodophenyl)propanamide
CID 53265997
2-(4-chloro-3-methylphenoxy)-N-(3,4-dichlorophenyl)propanamide
CID 53265973
2-(2-bromo-4-fluorophenoxy)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide
CID 55693983
N-[2-(4-aminophenyl)ethyl]-2-(4-chloro-3-methylphenoxy)propanamide
CID 119549010
N-[4-[[2-(3-chlorophenoxy)propanoylamino]methyl]phenyl]-2-methylpropanamide
CID 51332873

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenoxy)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide?
The IUPAC name of 2-(4-chloro-3-methylphenoxy)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide (CID 55838261) is 2-(4-chloro-3-methylphenoxy)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide.
What is the SMILES notation for 2-(4-chloro-3-methylphenoxy)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide?
The canonical SMILES for 2-(4-chloro-3-methylphenoxy)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide is Cc1cc(OC(C)C(=O)NCc2ccc(NC(=O)NC(C)C)cc2)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-methylphenoxy)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide?
The InChIKey is IRLSHBVZCACDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O3/c1-13(2)24-21(27)25-17-7-5-16(6-8-17)12-23-20(26)15(4)28-18-9-10-19(22)14(3)11-18/h5-11,13,15H,12H2,1-4H3,(H,23,26)(H2,24,25,27).
What are the key properties of 2-(4-chloro-3-methylphenoxy)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide?
2-(4-chloro-3-methylphenoxy)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide has a molecular weight of 403.91 g/mol, XLogP of 4.26, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenoxy)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide is sourced from PubChem (CID 55838261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).