(2S)-N-(3-imidazol-1-ylpropyl)-2-(6-oxobenzo[c]chromen-3-yl)oxypropanamide

C22H21N3O4 — CID 40512539

IUPAC(2S)-N-(3-imidazol-1-ylpropyl)-2-(6-oxobenzo[c]chromen-3-yl)oxypropanamide
SMILESC[C@H](Oc1ccc2c(c1)oc(=O)c1ccccc12)C(=O)NCCCn1ccnc1
InChIInChI=1S/C22H21N3O4/c1-15(21(26)24-9-4-11-25-12-10-23-14-25)28-16-7-8-18-17-5-2-3-6-19(17)22(27)29-20(18)13-16/h2-3,5-8,10,12-15H,4,9,11H2,1H3,(H,24,26)/t15-/m0/s1
InChIKeyBHCKEEHMCITXJN-HNNXBMFYSA-N
MW391.43 g/mol
LogP3.12
Rot. Bonds7

About (2S)-N-(3-imidazol-1-ylpropyl)-2-(6-oxobenzo[c]chromen-3-yl)oxypropanamide

(2S)-N-(3-imidazol-1-ylpropyl)-2-(6-oxobenzo[c]chromen-3-yl)oxypropanamide (PubChem CID 40512539) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is (2S)-N-(3-imidazol-1-ylpropyl)-2-(6-oxobenzo[c]chromen-3-yl)oxypropanamide.

Molecular Properties

Compound Name(2S)-N-(3-imidazol-1-ylpropyl)-2-(6-oxobenzo[c]chromen-3-yl)oxypropanamide
PubChem CID40512539
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name(2S)-N-(3-imidazol-1-ylpropyl)-2-(6-oxobenzo[c]chromen-3-yl)oxypropanamide
SMILESC[C@H](Oc1ccc2c(c1)oc(=O)c1ccccc12)C(=O)NCCCn1ccnc1
InChIInChI=1S/C22H21N3O4/c1-15(21(26)24-9-4-11-25-12-10-23-14-25)28-16-7-8-18-17-5-2-3-6-19(17)22(27)29-20(18)13-16/h2-3,5-8,10,12-15H,4,9,11H2,1H3,(H,24,26)/t15-/m0/s1
InChIKeyBHCKEEHMCITXJN-HNNXBMFYSA-N
XLogP3.12
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.12
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(3-imidazol-1-ylpropyl)-2-(2-oxo-4-propylchromen-7-yl)oxypropanamide
CID 40512472
(2S)-2-(6-oxobenzo[c]chromen-3-yl)oxy-N-(pyridin-4-ylmethyl)propanamide
CID 7583820
N-(3-imidazol-1-ylpropyl)-2-(3-methylphenoxy)propanamide
CID 21367526
(2R)-N-(3-imidazol-1-ylpropyl)-2-[(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)oxy]propanamide
CID 40826495
N-(3-imidazol-1-ylpropyl)-2-(2-methoxyphenoxy)propanamide
CID 17200482
3-[(2S)-3-oxobutan-2-yl]oxybenzo[c]chromen-6-one
CID 914972
(2R)-N-(3-imidazol-1-ylpropyl)-2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanamide
CID 40512592
N-(3-imidazol-1-ylpropyl)-2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetamide
CID 4973651
N-[3-(dimethylamino)propyl]-2-(3,4-dimethyl-2-oxochromen-7-yl)oxypropanamide
CID 4908121
2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(pyridin-4-ylmethyl)propanamide
CID 4974634
(2S)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(pyridin-2-ylmethyl)propanamide
CID 7596370
(2S)-N-(3-hydroxypropyl)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanamide
CID 7095334

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-imidazol-1-ylpropyl)-2-(6-oxobenzo[c]chromen-3-yl)oxypropanamide?
The IUPAC name of (2S)-N-(3-imidazol-1-ylpropyl)-2-(6-oxobenzo[c]chromen-3-yl)oxypropanamide (CID 40512539) is (2S)-N-(3-imidazol-1-ylpropyl)-2-(6-oxobenzo[c]chromen-3-yl)oxypropanamide.
What is the SMILES notation for (2S)-N-(3-imidazol-1-ylpropyl)-2-(6-oxobenzo[c]chromen-3-yl)oxypropanamide?
The canonical SMILES for (2S)-N-(3-imidazol-1-ylpropyl)-2-(6-oxobenzo[c]chromen-3-yl)oxypropanamide is C[C@H](Oc1ccc2c(c1)oc(=O)c1ccccc12)C(=O)NCCCn1ccnc1.
What is the InChIKey of (2S)-N-(3-imidazol-1-ylpropyl)-2-(6-oxobenzo[c]chromen-3-yl)oxypropanamide?
The InChIKey is BHCKEEHMCITXJN-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-15(21(26)24-9-4-11-25-12-10-23-14-25)28-16-7-8-18-17-5-2-3-6-19(17)22(27)29-20(18)13-16/h2-3,5-8,10,12-15H,4,9,11H2,1H3,(H,24,26)/t15-/m0/s1.
What are the key properties of (2S)-N-(3-imidazol-1-ylpropyl)-2-(6-oxobenzo[c]chromen-3-yl)oxypropanamide?
(2S)-N-(3-imidazol-1-ylpropyl)-2-(6-oxobenzo[c]chromen-3-yl)oxypropanamide has a molecular weight of 391.43 g/mol, XLogP of 3.12, 7 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-(6-oxobenzo[c]chromen-3-yl)oxypropanamide is sourced from PubChem (CID 40512539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).