1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]urea

C22H27N3O4 — CID 55743916

IUPAC1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]urea
SMILESCCOc1cccc2cc(C(C)NC(=O)NCc3ccc(OC(C)C)nc3)oc12
InChIInChI=1S/C22H27N3O4/c1-5-27-18-8-6-7-17-11-19(29-21(17)18)15(4)25-22(26)24-13-16-9-10-20(23-12-16)28-14(2)3/h6-12,14-15H,5,13H2,1-4H3,(H2,24,25,26)
InChIKeyZYQJAFPCZQNNNR-UHFFFAOYSA-N
MW397.48 g/mol
LogP4.57
Rot. Bonds8

About 1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]urea

1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]urea (PubChem CID 55743916) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]urea.

Molecular Properties

Compound Name1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]urea
PubChem CID55743916
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]urea
SMILESCCOc1cccc2cc(C(C)NC(=O)NCc3ccc(OC(C)C)nc3)oc12
InChIInChI=1S/C22H27N3O4/c1-5-27-18-8-6-7-17-11-19(29-21(17)18)15(4)25-22(26)24-13-16-9-10-20(23-12-16)28-14(2)3/h6-12,14-15H,5,13H2,1-4H3,(H2,24,25,26)
InChIKeyZYQJAFPCZQNNNR-UHFFFAOYSA-N
XLogP4.57
TPSA85.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]urea with MolForge

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Related Compounds

1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
CID 86841700
1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-[(4-morpholin-4-ylsulfonylphenyl)methyl]urea
CID 55589999
1-[(1S)-1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea
CID 95187129
1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea
CID 71879730
1-[(6-propan-2-yloxy-3-pyridinyl)methyl]-3-[(1S)-1-thiophen-2-ylethyl]urea
CID 51953041
N-cyclopentyl-3-[1-(7-ethoxy-1-benzofuran-2-yl)ethylcarbamoylamino]propanamide
CID 86831296
1-[(1S)-1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-[[(1R,3R)-3-hydroxycyclopentyl]methyl]urea
CID 129429535
1-[(1S)-1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-(2-methoxyphenyl)urea
CID 39972995
1-amino-N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]cyclohexane-1-carboxamide
CID 119273327
N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]adamantane-1-carboxamide
CID 55396253
4-amino-N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]pentanamide
CID 120559371
N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-fluoroprop-2-enamide
CID 166417291

Frequently Asked Questions

What is the IUPAC name of 1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]urea?
The IUPAC name of 1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]urea (CID 55743916) is 1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]urea.
What is the SMILES notation for 1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]urea?
The canonical SMILES for 1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]urea is CCOc1cccc2cc(C(C)NC(=O)NCc3ccc(OC(C)C)nc3)oc12.
What is the InChIKey of 1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]urea?
The InChIKey is ZYQJAFPCZQNNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-5-27-18-8-6-7-17-11-19(29-21(17)18)15(4)25-22(26)24-13-16-9-10-20(23-12-16)28-14(2)3/h6-12,14-15H,5,13H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]urea?
1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]urea has a molecular weight of 397.48 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]urea is sourced from PubChem (CID 55743916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).