1-(3-chlorophenyl)-3-[2-[[2-hydroxy-3-(4-methoxy-2-oxochromen-7-yl)oxypropyl]amino]ethyl]urea

C22H24ClN3O6 — CID 71714644

IUPAC1-(3-chlorophenyl)-3-[2-[[2-hydroxy-3-(4-methoxy-2-oxochromen-7-yl)oxypropyl]amino]ethyl]urea
SMILESCOc1cc(=O)oc2cc(OCC(O)CNCCNC(=O)Nc3cccc(Cl)c3)ccc12
InChIInChI=1S/C22H24ClN3O6/c1-30-19-11-21(28)32-20-10-17(5-6-18(19)20)31-13-16(27)12-24-7-8-25-22(29)26-15-4-2-3-14(23)9-15/h2-6,9-11,16,24,27H,7-8,12-13H2,1H3,(H2,25,26,29)
InChIKeySMEOUBZNUPUIHP-UHFFFAOYSA-N
MW461.90 g/mol
LogP2.61
Rot. Bonds10

About 1-(3-chlorophenyl)-3-[2-[[2-hydroxy-3-(4-methoxy-2-oxochromen-7-yl)oxypropyl]amino]ethyl]urea

1-(3-chlorophenyl)-3-[2-[[2-hydroxy-3-(4-methoxy-2-oxochromen-7-yl)oxypropyl]amino]ethyl]urea (PubChem CID 71714644) has the molecular formula C22H24ClN3O6 and a molecular weight of 461.90 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[2-[[2-hydroxy-3-(4-methoxy-2-oxochromen-7-yl)oxypropyl]amino]ethyl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[2-[[2-hydroxy-3-(4-methoxy-2-oxochromen-7-yl)oxypropyl]amino]ethyl]urea
PubChem CID71714644
Molecular FormulaC22H24ClN3O6
Molecular Weight461.90 g/mol
Exact Mass461.14
IUPAC Name1-(3-chlorophenyl)-3-[2-[[2-hydroxy-3-(4-methoxy-2-oxochromen-7-yl)oxypropyl]amino]ethyl]urea
SMILESCOc1cc(=O)oc2cc(OCC(O)CNCCNC(=O)Nc3cccc(Cl)c3)ccc12
InChIInChI=1S/C22H24ClN3O6/c1-30-19-11-21(28)32-20-10-17(5-6-18(19)20)31-13-16(27)12-24-7-8-25-22(29)26-15-4-2-3-14(23)9-15/h2-6,9-11,16,24,27H,7-8,12-13H2,1H3,(H2,25,26,29)
InChIKeySMEOUBZNUPUIHP-UHFFFAOYSA-N
XLogP2.61
TPSA122.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.90
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

1-(3-chlorophenyl)-3-[2-[[(2R)-3-[4-(2-cyclopentyloxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]urea
CID 56598568
methyl 3-[(3-chlorophenyl)carbamoylamino]propanoate
CID 3440134
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844029
1-[2-[[3-[4-(2-cyclopentyloxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]-3-(3-methylphenyl)urea
CID 56599098
N-[2-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]ethyl]acetamide
CID 60632295
N-(3-chlorophenyl)-2-(4-methyl-2-oxochromen-6-yl)oxyacetamide
CID 930250
2-[[3-(3-chlorophenoxy)-2-hydroxypropyl]amino]-N-methylacetamide
CID 60901406
7-[3-(furan-2-ylmethylamino)-2-hydroxypropoxy]-4-methylchromen-2-one
CID 5045919
7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methoxy-2-phenylchromen-4-one
CID 14408569
1-(3-chlorophenoxy)-3-(thiophen-2-ylmethylamino)propan-2-ol
CID 60633223
1-(3-chlorophenyl)-3-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]urea
CID 24528854
ethyl 3-[[3-(3-chlorophenoxy)-2-hydroxypropyl]amino]propanoate
CID 15578590

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[2-[[2-hydroxy-3-(4-methoxy-2-oxochromen-7-yl)oxypropyl]amino]ethyl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[2-[[2-hydroxy-3-(4-methoxy-2-oxochromen-7-yl)oxypropyl]amino]ethyl]urea (CID 71714644) is 1-(3-chlorophenyl)-3-[2-[[2-hydroxy-3-(4-methoxy-2-oxochromen-7-yl)oxypropyl]amino]ethyl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[2-[[2-hydroxy-3-(4-methoxy-2-oxochromen-7-yl)oxypropyl]amino]ethyl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[2-[[2-hydroxy-3-(4-methoxy-2-oxochromen-7-yl)oxypropyl]amino]ethyl]urea is COc1cc(=O)oc2cc(OCC(O)CNCCNC(=O)Nc3cccc(Cl)c3)ccc12.
What is the InChIKey of 1-(3-chlorophenyl)-3-[2-[[2-hydroxy-3-(4-methoxy-2-oxochromen-7-yl)oxypropyl]amino]ethyl]urea?
The InChIKey is SMEOUBZNUPUIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O6/c1-30-19-11-21(28)32-20-10-17(5-6-18(19)20)31-13-16(27)12-24-7-8-25-22(29)26-15-4-2-3-14(23)9-15/h2-6,9-11,16,24,27H,7-8,12-13H2,1H3,(H2,25,26,29).
What are the key properties of 1-(3-chlorophenyl)-3-[2-[[2-hydroxy-3-(4-methoxy-2-oxochromen-7-yl)oxypropyl]amino]ethyl]urea?
1-(3-chlorophenyl)-3-[2-[[2-hydroxy-3-(4-methoxy-2-oxochromen-7-yl)oxypropyl]amino]ethyl]urea has a molecular weight of 461.90 g/mol, XLogP of 2.61, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[2-[[2-hydroxy-3-(4-methoxy-2-oxochromen-7-yl)oxypropyl]amino]ethyl]urea is sourced from PubChem (CID 71714644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).