1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]urea

C20H31N3O2 — CID 71969487

IUPAC1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]urea
SMILESCCN(C)Cc1cccc(CNC(=O)NC2CCCC3OCCC23)c1
InChIInChI=1S/C20H31N3O2/c1-3-23(2)14-16-7-4-6-15(12-16)13-21-20(24)22-18-8-5-9-19-17(18)10-11-25-19/h4,6-7,12,17-19H,3,5,8-11,13-14H2,1-2H3,(H2,21,22,24)
InChIKeyRBMMUZZOJQFZEZ-UHFFFAOYSA-N
MW345.49 g/mol
LogP2.90
Rot. Bonds6

About 1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]urea

1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]urea (PubChem CID 71969487) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]urea
PubChem CID71969487
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]urea
SMILESCCN(C)Cc1cccc(CNC(=O)NC2CCCC3OCCC23)c1
InChIInChI=1S/C20H31N3O2/c1-3-23(2)14-16-7-4-6-15(12-16)13-21-20(24)22-18-8-5-9-19-17(18)10-11-25-19/h4,6-7,12,17-19H,3,5,8-11,13-14H2,1-2H3,(H2,21,22,24)
InChIKeyRBMMUZZOJQFZEZ-UHFFFAOYSA-N
XLogP2.90
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[(4-methylsulfanylphenyl)methyl]urea
CID 97226923
1-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[[4-(propylamino)phenyl]methyl]urea
CID 129429567
1-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-(pyridin-2-ylmethyl)urea
CID 97225989
1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-[3-(methylsulfanylmethyl)phenyl]urea
CID 86769611
1-[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-(methylsulfanylmethyl)phenyl]urea
CID 97226929
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CID 120939999
N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-(1-hydroxycyclopentyl)acetamide
CID 111430735
N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-pyrrolidin-2-ylacetamide
CID 119862577
N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300265
4-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylcarbamoylamino)-5-phenylpentanoic acid
CID 122006783
1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea
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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]urea?
The IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]urea (CID 71969487) is 1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]urea.
What is the SMILES notation for 1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]urea?
The canonical SMILES for 1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]urea is CCN(C)Cc1cccc(CNC(=O)NC2CCCC3OCCC23)c1.
What is the InChIKey of 1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]urea?
The InChIKey is RBMMUZZOJQFZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-3-23(2)14-16-7-4-6-15(12-16)13-21-20(24)22-18-8-5-9-19-17(18)10-11-25-19/h4,6-7,12,17-19H,3,5,8-11,13-14H2,1-2H3,(H2,21,22,24).
What are the key properties of 1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]urea?
1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]urea has a molecular weight of 345.49 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]urea is sourced from PubChem (CID 71969487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).