N-(3-imidazol-1-ylpropyl)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetamide

C21H23N3O4 — CID 4906082

IUPACN-(3-imidazol-1-ylpropyl)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetamide
SMILESO=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)NCCCn1ccnc1
InChIInChI=1S/C21H23N3O4/c25-20(23-8-3-10-24-11-9-22-14-24)13-27-15-6-7-17-16-4-1-2-5-18(16)21(26)28-19(17)12-15/h6-7,9,11-12,14H,1-5,8,10,13H2,(H,23,25)
InChIKeyDCHWNTMHTJGZDE-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.45
Rot. Bonds7

About N-(3-imidazol-1-ylpropyl)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetamide

N-(3-imidazol-1-ylpropyl)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetamide (PubChem CID 4906082) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetamide
PubChem CID4906082
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC NameN-(3-imidazol-1-ylpropyl)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetamide
SMILESO=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)NCCCn1ccnc1
InChIInChI=1S/C21H23N3O4/c25-20(23-8-3-10-24-11-9-22-14-24)13-27-15-6-7-17-16-4-1-2-5-18(16)21(26)28-19(17)12-15/h6-7,9,11-12,14H,1-5,8,10,13H2,(H,23,25)
InChIKeyDCHWNTMHTJGZDE-UHFFFAOYSA-N
XLogP2.45
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.45
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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Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetamide (CID 4906082) is N-(3-imidazol-1-ylpropyl)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetamide is O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)NCCCn1ccnc1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetamide?
The InChIKey is DCHWNTMHTJGZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c25-20(23-8-3-10-24-11-9-22-14-24)13-27-15-6-7-17-16-4-1-2-5-18(16)21(26)28-19(17)12-15/h6-7,9,11-12,14H,1-5,8,10,13H2,(H,23,25).
What are the key properties of N-(3-imidazol-1-ylpropyl)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetamide?
N-(3-imidazol-1-ylpropyl)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetamide has a molecular weight of 381.43 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetamide is sourced from PubChem (CID 4906082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).