N-[4-(3-chlorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide

C27H25ClN4O4 — CID 67010623

IUPACN-[4-(3-chlorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide
SMILESO=C(Cc1cnc[nH]1)NC(COCc1ccccc1)C(=O)Nc1ccc(Oc2cccc(Cl)c2)cc1
InChIInChI=1S/C27H25ClN4O4/c28-20-7-4-8-24(13-20)36-23-11-9-21(10-12-23)31-27(34)25(17-35-16-19-5-2-1-3-6-19)32-26(33)14-22-15-29-18-30-22/h1-13,15,18,25H,14,16-17H2,(H,29,30)(H,31,34)(H,32,33)
InChIKeyKWUKTAUWECUKKS-UHFFFAOYSA-N
MW504.97 g/mol
LogP4.74
Rot. Bonds11

About N-[4-(3-chlorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide

N-[4-(3-chlorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide (PubChem CID 67010623) has the molecular formula C27H25ClN4O4 and a molecular weight of 504.97 g/mol. Its IUPAC name is N-[4-(3-chlorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide.

Molecular Properties

Compound NameN-[4-(3-chlorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide
PubChem CID67010623
Molecular FormulaC27H25ClN4O4
Molecular Weight504.97 g/mol
Exact Mass504.16
IUPAC NameN-[4-(3-chlorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide
SMILESO=C(Cc1cnc[nH]1)NC(COCc1ccccc1)C(=O)Nc1ccc(Oc2cccc(Cl)c2)cc1
InChIInChI=1S/C27H25ClN4O4/c28-20-7-4-8-24(13-20)36-23-11-9-21(10-12-23)31-27(34)25(17-35-16-19-5-2-1-3-6-19)32-26(33)14-22-15-29-18-30-22/h1-13,15,18,25H,14,16-17H2,(H,29,30)(H,31,34)(H,32,33)
InChIKeyKWUKTAUWECUKKS-UHFFFAOYSA-N
XLogP4.74
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.97
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(3-chlorophenyl)acetyl]amino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide
CID 67009628
2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxy-N-[4-(1,3-thiazol-2-yloxy)phenyl]propanamide
CID 67010843
N-[4-(4-fluorophenoxy)phenyl]-2-[[2-[2-(1H-imidazol-5-yl)ethylamino]acetyl]amino]-3-phenylmethoxypropanamide
CID 67009447
N-[2-(aminomethyl)-4-(4-fluorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide
CID 174636588
(2S)-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxy-2-[(2-pyridin-3-ylacetyl)amino]propanamide
CID 67010683
(2S)-2-[[2-(1H-indol-4-yl)acetyl]amino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide
CID 67009152
N-[(2S)-4-[4-(4-chlorophenoxy)phenyl]-1-[(4-fluorophenyl)methoxy]-3-oxobutan-2-yl]-2-(1H-imidazol-5-yl)acetamide
CID 58522968
2-[(2-chloroacetyl)amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide
CID 67010267
(3S)-3-hydroxy-N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]-3-phenylpropanamide
CID 90323705
(2S)-N-[4-(4-fluorophenoxy)phenyl]-2-[(2-imidazol-1-ylacetyl)amino]-3-phenylmethoxypropanamide
CID 67010172
2-chloro-N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]benzamide
CID 67010505
2-[[2-(3-bromophenyl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide
CID 67009157

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chlorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide?
The IUPAC name of N-[4-(3-chlorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide (CID 67010623) is N-[4-(3-chlorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide.
What is the SMILES notation for N-[4-(3-chlorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide?
The canonical SMILES for N-[4-(3-chlorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide is O=C(Cc1cnc[nH]1)NC(COCc1ccccc1)C(=O)Nc1ccc(Oc2cccc(Cl)c2)cc1.
What is the InChIKey of N-[4-(3-chlorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide?
The InChIKey is KWUKTAUWECUKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O4/c28-20-7-4-8-24(13-20)36-23-11-9-21(10-12-23)31-27(34)25(17-35-16-19-5-2-1-3-6-19)32-26(33)14-22-15-29-18-30-22/h1-13,15,18,25H,14,16-17H2,(H,29,30)(H,31,34)(H,32,33).
What are the key properties of N-[4-(3-chlorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide?
N-[4-(3-chlorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide has a molecular weight of 504.97 g/mol, XLogP of 4.74, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chlorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide is sourced from PubChem (CID 67010623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).