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

C20H19ClN4O3 — CID 56954146

IUPAC(2S)-N-[4-(4-chlorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]propanamide
SMILESC[C@H](NC(=O)Cc1cnc[nH]1)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H19ClN4O3/c1-13(24-19(26)10-16-11-22-12-23-16)20(27)25-15-4-8-18(9-5-15)28-17-6-2-14(21)3-7-17/h2-9,11-13H,10H2,1H3,(H,22,23)(H,24,26)(H,25,27)/t13-/m0/s1
InChIKeyMAFFOFLXTKCIIH-ZDUSSCGKSA-N
MW398.85 g/mol
LogP3.54
Rot. Bonds7

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

(2S)-N-[4-(4-chlorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]propanamide (PubChem CID 56954146) has the molecular formula C20H19ClN4O3 and a molecular weight of 398.85 g/mol. Its IUPAC name is (2S)-N-[4-(4-chlorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[4-(4-chlorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]propanamide
PubChem CID56954146
Molecular FormulaC20H19ClN4O3
Molecular Weight398.85 g/mol
Exact Mass398.11
IUPAC Name(2S)-N-[4-(4-chlorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]propanamide
SMILESC[C@H](NC(=O)Cc1cnc[nH]1)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H19ClN4O3/c1-13(24-19(26)10-16-11-22-12-23-16)20(27)25-15-4-8-18(9-5-15)28-17-6-2-14(21)3-7-17/h2-9,11-13H,10H2,1H3,(H,22,23)(H,24,26)(H,25,27)/t13-/m0/s1
InChIKeyMAFFOFLXTKCIIH-ZDUSSCGKSA-N
XLogP3.54
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[4-(4-chlorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylpropanamide
CID 45376239
(2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-N-(4-phenoxyphenyl)-5-phenylpentanamide
CID 45377019
(2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide
CID 56953917
(2S)-N-(3-chloro-4-phenoxyphenyl)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide
CID 56953918
(2S)-N-[4-(3-chlorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide
CID 56953919
(2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxy-N-(4-phenylmethoxyphenyl)propanamide
CID 56954025
(2S)-2-[[2-(1H-imidazol-5-yl)acetyl]-methylamino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide
CID 56954147
(S)-1-(2-(1H-imidazol-4-yl)acetyl)-4-benzyl-N-(4-(4-fluorophenoxy)phenyl)piperazine-2-carboxamide
CID 56954241
(2S)-N-[4-(4-chlorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide
CID 67009121
(2S)-2-amino-N-[4-(benzyloxy)phenyl]-3-(1H-imidazol-5-yl)propanamide
CID 24901598
N-[4-(4-chlorophenoxy)phenyl]-2-(2-nitroimidazol-1-yl)acetamide
CID 122188144
3-chloro-4-(4-chlorophenoxy)-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline
CID 24947706

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(4-chlorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]propanamide?
The IUPAC name of (2S)-N-[4-(4-chlorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]propanamide (CID 56954146) is (2S)-N-[4-(4-chlorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[4-(4-chlorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]propanamide?
The canonical SMILES for (2S)-N-[4-(4-chlorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]propanamide is C[C@H](NC(=O)Cc1cnc[nH]1)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of (2S)-N-[4-(4-chlorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]propanamide?
The InChIKey is MAFFOFLXTKCIIH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H19ClN4O3/c1-13(24-19(26)10-16-11-22-12-23-16)20(27)25-15-4-8-18(9-5-15)28-17-6-2-14(21)3-7-17/h2-9,11-13H,10H2,1H3,(H,22,23)(H,24,26)(H,25,27)/t13-/m0/s1.
What are the key properties of (2S)-N-[4-(4-chlorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]propanamide?
(2S)-N-[4-(4-chlorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]propanamide has a molecular weight of 398.85 g/mol, XLogP of 3.54, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(4-chlorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]propanamide is sourced from PubChem (CID 56954146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).