1-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea

C25H27N3O5 — CID 3864761

IUPAC1-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)NNC(=O)COc2ccc3c(C)cc(=O)oc3c2)c1
InChIInChI=1S/C25H27N3O5/c1-15(2)17-7-6-8-18(12-17)25(4,5)26-24(31)28-27-22(29)14-32-19-9-10-20-16(3)11-23(30)33-21(20)13-19/h6-13H,1,14H2,2-5H3,(H,27,29)(H2,26,28,31)
InChIKeyNYUGMZAAEIZQRS-UHFFFAOYSA-N
MW449.51 g/mol
LogP3.78
Rot. Bonds6

About 1-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea

1-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea (PubChem CID 3864761) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is 1-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea.

Molecular Properties

Compound Name1-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
PubChem CID3864761
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name1-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)NNC(=O)COc2ccc3c(C)cc(=O)oc3c2)c1
InChIInChI=1S/C25H27N3O5/c1-15(2)17-7-6-8-18(12-17)25(4,5)26-24(31)28-27-22(29)14-32-19-9-10-20-16(3)11-23(30)33-21(20)13-19/h6-13H,1,14H2,2-5H3,(H,27,29)(H2,26,28,31)
InChIKeyNYUGMZAAEIZQRS-UHFFFAOYSA-N
XLogP3.78
TPSA109.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-2-(4-methylphenoxy)acetohydrazide
CID 19166677
1-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-propylurea
CID 7996338
N-(2,2-diphenylpropyl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 27448091
2-(4-methyl-2-oxochromen-7-yl)oxy-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1149747
7-[2-(3-chlorophenyl)prop-2-enoxy]-4-methylchromen-2-one
CID 88863475
[2-(tert-butylamino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844105
N-ethyl-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 16524830
N'-[2-(2,5-dimethylphenoxy)acetyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetohydrazide
CID 7943426
N-(2-tert-butylphenyl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 40597491
2-(4-methyl-2-oxochromen-7-yl)oxy-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 26752508
N-ethyl-3-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]benzamide
CID 26000046
N-cyclopropyl-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 2571495

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea?
The IUPAC name of 1-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea (CID 3864761) is 1-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea.
What is the SMILES notation for 1-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea?
The canonical SMILES for 1-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea is C=C(C)c1cccc(C(C)(C)NC(=O)NNC(=O)COc2ccc3c(C)cc(=O)oc3c2)c1.
What is the InChIKey of 1-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea?
The InChIKey is NYUGMZAAEIZQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-15(2)17-7-6-8-18(12-17)25(4,5)26-24(31)28-27-22(29)14-32-19-9-10-20-16(3)11-23(30)33-21(20)13-19/h6-13H,1,14H2,2-5H3,(H,27,29)(H2,26,28,31).
What are the key properties of 1-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea?
1-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea has a molecular weight of 449.51 g/mol, XLogP of 3.78, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea is sourced from PubChem (CID 3864761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).