2-acetamido-N-[[4-[2-chloro-4-(1-hydroxyethyl)phenoxy]phenyl]methyl]-3-phenylpropanamide

C26H27ClN2O4 — CID 70846544

IUPAC2-acetamido-N-[[4-[2-chloro-4-(1-hydroxyethyl)phenoxy]phenyl]methyl]-3-phenylpropanamide
SMILESCC(=O)NC(Cc1ccccc1)C(=O)NCc1ccc(Oc2ccc(C(C)O)cc2Cl)cc1
InChIInChI=1S/C26H27ClN2O4/c1-17(30)21-10-13-25(23(27)15-21)33-22-11-8-20(9-12-22)16-28-26(32)24(29-18(2)31)14-19-6-4-3-5-7-19/h3-13,15,17,24,30H,14,16H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyRMLLEJMFYHLNKQ-UHFFFAOYSA-N
MW466.97 g/mol
LogP4.55
Rot. Bonds9

About 2-acetamido-N-[[4-[2-chloro-4-(1-hydroxyethyl)phenoxy]phenyl]methyl]-3-phenylpropanamide

2-acetamido-N-[[4-[2-chloro-4-(1-hydroxyethyl)phenoxy]phenyl]methyl]-3-phenylpropanamide (PubChem CID 70846544) has the molecular formula C26H27ClN2O4 and a molecular weight of 466.97 g/mol. Its IUPAC name is 2-acetamido-N-[[4-[2-chloro-4-(1-hydroxyethyl)phenoxy]phenyl]methyl]-3-phenylpropanamide.

Molecular Properties

Compound Name2-acetamido-N-[[4-[2-chloro-4-(1-hydroxyethyl)phenoxy]phenyl]methyl]-3-phenylpropanamide
PubChem CID70846544
Molecular FormulaC26H27ClN2O4
Molecular Weight466.97 g/mol
Exact Mass466.17
IUPAC Name2-acetamido-N-[[4-[2-chloro-4-(1-hydroxyethyl)phenoxy]phenyl]methyl]-3-phenylpropanamide
SMILESCC(=O)NC(Cc1ccccc1)C(=O)NCc1ccc(Oc2ccc(C(C)O)cc2Cl)cc1
InChIInChI=1S/C26H27ClN2O4/c1-17(30)21-10-13-25(23(27)15-21)33-22-11-8-20(9-12-22)16-28-26(32)24(29-18(2)31)14-19-6-4-3-5-7-19/h3-13,15,17,24,30H,14,16H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyRMLLEJMFYHLNKQ-UHFFFAOYSA-N
XLogP4.55
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.97
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[(E)-but-2-en-2-yl] N-[(2S)-1-[[4-[2-chloro-4-(1-hydroxyethyl)phenoxy]phenyl]methylamino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamate
CID 70846537
[(E)-but-2-en-2-yl] N-[(2S)-6-acetamido-1-[[4-[2-chloro-4-(1-hydroxyethyl)phenoxy]phenyl]methylamino]-1-oxohexan-2-yl]carbamate
CID 70846596
(2R)-2-[(2-acetamidoacetyl)amino]-N-benzyl-3-phenylpropanamide
CID 101192058
(2S)-2-acetamido-N-[(2S)-1-[[(2R)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide
CID 71413189
(2R)-2-acetamido-3-methoxy-N-[(4-propan-2-ylphenyl)methyl]propanamide
CID 45486407
4-[2-chloro-4-(1-hydroxyethyl)phenoxy]benzamide
CID 62911692
2-[(2-acetamido-3-phenylpropanoyl)amino]-3-hydroxy-3-phenylpropanoic acid
CID 173435032
(1S)-1-[3-chloro-4-[3-(hydroxymethyl)phenoxy]phenyl]ethanol
CID 55182879
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
(2R)-2-acetamido-N-benzyl-3-(trideuteriomethoxy)propanamide
CID 45110082
(2S)-N-benzyl-2-(4-propan-2-ylphenoxy)propanamide
CID 9239248
4-chloro-N-[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 4883303

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[[4-[2-chloro-4-(1-hydroxyethyl)phenoxy]phenyl]methyl]-3-phenylpropanamide?
The IUPAC name of 2-acetamido-N-[[4-[2-chloro-4-(1-hydroxyethyl)phenoxy]phenyl]methyl]-3-phenylpropanamide (CID 70846544) is 2-acetamido-N-[[4-[2-chloro-4-(1-hydroxyethyl)phenoxy]phenyl]methyl]-3-phenylpropanamide.
What is the SMILES notation for 2-acetamido-N-[[4-[2-chloro-4-(1-hydroxyethyl)phenoxy]phenyl]methyl]-3-phenylpropanamide?
The canonical SMILES for 2-acetamido-N-[[4-[2-chloro-4-(1-hydroxyethyl)phenoxy]phenyl]methyl]-3-phenylpropanamide is CC(=O)NC(Cc1ccccc1)C(=O)NCc1ccc(Oc2ccc(C(C)O)cc2Cl)cc1.
What is the InChIKey of 2-acetamido-N-[[4-[2-chloro-4-(1-hydroxyethyl)phenoxy]phenyl]methyl]-3-phenylpropanamide?
The InChIKey is RMLLEJMFYHLNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O4/c1-17(30)21-10-13-25(23(27)15-21)33-22-11-8-20(9-12-22)16-28-26(32)24(29-18(2)31)14-19-6-4-3-5-7-19/h3-13,15,17,24,30H,14,16H2,1-2H3,(H,28,32)(H,29,31).
What are the key properties of 2-acetamido-N-[[4-[2-chloro-4-(1-hydroxyethyl)phenoxy]phenyl]methyl]-3-phenylpropanamide?
2-acetamido-N-[[4-[2-chloro-4-(1-hydroxyethyl)phenoxy]phenyl]methyl]-3-phenylpropanamide has a molecular weight of 466.97 g/mol, XLogP of 4.55, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[[4-[2-chloro-4-(1-hydroxyethyl)phenoxy]phenyl]methyl]-3-phenylpropanamide is sourced from PubChem (CID 70846544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).