(2S)-N-(3-imidazol-1-ylpropyl)-2-(2-oxo-4-propylchromen-7-yl)oxypropanamide

C21H25N3O4 — CID 40512472

IUPAC(2S)-N-(3-imidazol-1-ylpropyl)-2-(2-oxo-4-propylchromen-7-yl)oxypropanamide
SMILESCCCc1cc(=O)oc2cc(O[C@@H](C)C(=O)NCCCn3ccnc3)ccc12
InChIInChI=1S/C21H25N3O4/c1-3-5-16-12-20(25)28-19-13-17(6-7-18(16)19)27-15(2)21(26)23-8-4-10-24-11-9-22-14-24/h6-7,9,11-15H,3-5,8,10H2,1-2H3,(H,23,26)/t15-/m0/s1
InChIKeyVPEIODVRTGOERN-HNNXBMFYSA-N
MW383.45 g/mol
LogP2.92
Rot. Bonds9

About (2S)-N-(3-imidazol-1-ylpropyl)-2-(2-oxo-4-propylchromen-7-yl)oxypropanamide

(2S)-N-(3-imidazol-1-ylpropyl)-2-(2-oxo-4-propylchromen-7-yl)oxypropanamide (PubChem CID 40512472) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is (2S)-N-(3-imidazol-1-ylpropyl)-2-(2-oxo-4-propylchromen-7-yl)oxypropanamide.

Molecular Properties

Compound Name(2S)-N-(3-imidazol-1-ylpropyl)-2-(2-oxo-4-propylchromen-7-yl)oxypropanamide
PubChem CID40512472
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name(2S)-N-(3-imidazol-1-ylpropyl)-2-(2-oxo-4-propylchromen-7-yl)oxypropanamide
SMILESCCCc1cc(=O)oc2cc(O[C@@H](C)C(=O)NCCCn3ccnc3)ccc12
InChIInChI=1S/C21H25N3O4/c1-3-5-16-12-20(25)28-19-13-17(6-7-18(16)19)27-15(2)21(26)23-8-4-10-24-11-9-22-14-24/h6-7,9,11-15H,3-5,8,10H2,1-2H3,(H,23,26)/t15-/m0/s1
InChIKeyVPEIODVRTGOERN-HNNXBMFYSA-N
XLogP2.92
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(3-imidazol-1-ylpropyl)-2-(6-oxobenzo[c]chromen-3-yl)oxypropanamide
CID 40512539
4-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]butanoic acid
CID 5106328
2-(2-oxo-4-propylchromen-7-yl)oxy-N-(pyridin-3-ylmethyl)propanamide
CID 4904334
(2R)-2-(2-oxo-4-propylchromen-7-yl)oxy-N-(pyridin-2-ylmethyl)propanamide
CID 7596376
2-(4-ethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)propanamide
CID 4906505
7-(3-oxobutan-2-yloxy)-4-propylchromen-2-one
CID 3729942
7-[(2S)-3-oxobutan-2-yl]oxy-4-propylchromen-2-one
CID 701574
N-(2-hydroxy-2-phenylethyl)-2-(2-oxo-4-propylchromen-7-yl)oxypropanamide
CID 4909987
N-(3-imidazol-1-ylpropyl)-2-(3-methylphenoxy)propanamide
CID 21367526
2-(2-oxo-4-propylchromen-7-yl)oxy-N-(2-propan-2-ylphenyl)propanamide
CID 46633778
3-methyl-2-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]pentanoic acid
CID 3691454
(2R)-2-(4-ethyl-2-oxochromen-7-yl)oxy-N-(pyridin-3-ylmethyl)propanamide
CID 7580834

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-imidazol-1-ylpropyl)-2-(2-oxo-4-propylchromen-7-yl)oxypropanamide?
The IUPAC name of (2S)-N-(3-imidazol-1-ylpropyl)-2-(2-oxo-4-propylchromen-7-yl)oxypropanamide (CID 40512472) is (2S)-N-(3-imidazol-1-ylpropyl)-2-(2-oxo-4-propylchromen-7-yl)oxypropanamide.
What is the SMILES notation for (2S)-N-(3-imidazol-1-ylpropyl)-2-(2-oxo-4-propylchromen-7-yl)oxypropanamide?
The canonical SMILES for (2S)-N-(3-imidazol-1-ylpropyl)-2-(2-oxo-4-propylchromen-7-yl)oxypropanamide is CCCc1cc(=O)oc2cc(O[C@@H](C)C(=O)NCCCn3ccnc3)ccc12.
What is the InChIKey of (2S)-N-(3-imidazol-1-ylpropyl)-2-(2-oxo-4-propylchromen-7-yl)oxypropanamide?
The InChIKey is VPEIODVRTGOERN-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-3-5-16-12-20(25)28-19-13-17(6-7-18(16)19)27-15(2)21(26)23-8-4-10-24-11-9-22-14-24/h6-7,9,11-15H,3-5,8,10H2,1-2H3,(H,23,26)/t15-/m0/s1.
What are the key properties of (2S)-N-(3-imidazol-1-ylpropyl)-2-(2-oxo-4-propylchromen-7-yl)oxypropanamide?
(2S)-N-(3-imidazol-1-ylpropyl)-2-(2-oxo-4-propylchromen-7-yl)oxypropanamide has a molecular weight of 383.45 g/mol, XLogP of 2.92, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-imidazol-1-ylpropyl)-2-(2-oxo-4-propylchromen-7-yl)oxypropanamide is sourced from PubChem (CID 40512472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).