1-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-(cyclopropylmethoxy)propyl]urea

C16H28N2O3 — CID 97068596

IUPAC1-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-(cyclopropylmethoxy)propyl]urea
SMILESO=C(NCCCOCC1CC1)N[C@@H]1CCC[C@H]2OCC[C@@H]12
InChIInChI=1S/C16H28N2O3/c19-16(17-8-2-9-20-11-12-5-6-12)18-14-3-1-4-15-13(14)7-10-21-15/h12-15H,1-11H2,(H2,17,18,19)/t13-,14+,15+/m0/s1
InChIKeyBCJGFKUIEXQGMI-RRFJBIMHSA-N
MW296.41 g/mol
LogP2.06
Rot. Bonds7

About 1-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-(cyclopropylmethoxy)propyl]urea

1-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-(cyclopropylmethoxy)propyl]urea (PubChem CID 97068596) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 1-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-(cyclopropylmethoxy)propyl]urea.

Molecular Properties

Compound Name1-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-(cyclopropylmethoxy)propyl]urea
PubChem CID97068596
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name1-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-(cyclopropylmethoxy)propyl]urea
SMILESO=C(NCCCOCC1CC1)N[C@@H]1CCC[C@H]2OCC[C@@H]12
InChIInChI=1S/C16H28N2O3/c19-16(17-8-2-9-20-11-12-5-6-12)18-14-3-1-4-15-13(14)7-10-21-15/h12-15H,1-11H2,(H2,17,18,19)/t13-,14+,15+/m0/s1
InChIKeyBCJGFKUIEXQGMI-RRFJBIMHSA-N
XLogP2.06
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-(cyclopropylmethoxy)propyl]urea with MolForge

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Related Compounds

1-[(3aS,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea
CID 100897904
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(hydroxymethyl)cyclohexyl]urea
CID 111630411
1-[3-(cyclopropylmethoxy)propyl]-3-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea
CID 100893115
1-[(3aS,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea
CID 100894390
1-[(1S,2S)-2-cyclohexylcyclopropyl]-3-[3-[[(3R)-oxolan-3-yl]methoxy]propyl]urea
CID 97080306
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-[(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-[(4-methylsulfanylphenyl)methyl]urea
CID 97226923
4-[3-(oxan-4-ylmethoxy)propylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122023417
2-[3-(cyclopropylmethoxy)propylcarbamoylamino]-2-methylpropanoic acid
CID 113363068
(3aR,6aR)-N-[3-(cyclopropylmethoxy)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 97223382
N-[3-(cyclopropylmethoxy)propyl]pyrrolidine-1-carboxamide
CID 52572173

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-(cyclopropylmethoxy)propyl]urea?
The IUPAC name of 1-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-(cyclopropylmethoxy)propyl]urea (CID 97068596) is 1-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-(cyclopropylmethoxy)propyl]urea.
What is the SMILES notation for 1-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-(cyclopropylmethoxy)propyl]urea?
The canonical SMILES for 1-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-(cyclopropylmethoxy)propyl]urea is O=C(NCCCOCC1CC1)N[C@@H]1CCC[C@H]2OCC[C@@H]12.
What is the InChIKey of 1-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-(cyclopropylmethoxy)propyl]urea?
The InChIKey is BCJGFKUIEXQGMI-RRFJBIMHSA-N. The full InChI is InChI=1S/C16H28N2O3/c19-16(17-8-2-9-20-11-12-5-6-12)18-14-3-1-4-15-13(14)7-10-21-15/h12-15H,1-11H2,(H2,17,18,19)/t13-,14+,15+/m0/s1.
What are the key properties of 1-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-(cyclopropylmethoxy)propyl]urea?
1-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-(cyclopropylmethoxy)propyl]urea has a molecular weight of 296.41 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-(cyclopropylmethoxy)propyl]urea is sourced from PubChem (CID 97068596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).