1-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-[(3S)-2-oxoazepan-3-yl]urea

C16H21N3O3 — CID 94058385

IUPAC1-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-[(3S)-2-oxoazepan-3-yl]urea
SMILESO=C(NC[C@H]1Cc2ccccc2O1)N[C@H]1CCCCNC1=O
InChIInChI=1S/C16H21N3O3/c20-15-13(6-3-4-8-17-15)19-16(21)18-10-12-9-11-5-1-2-7-14(11)22-12/h1-2,5,7,12-13H,3-4,6,8-10H2,(H,17,20)(H2,18,19,21)/t12-,13+/m1/s1
InChIKeyUFRCIQDWHGADMB-OLZOCXBDSA-N
MW303.36 g/mol
LogP0.96
Rot. Bonds3

About 1-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-[(3S)-2-oxoazepan-3-yl]urea

1-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-[(3S)-2-oxoazepan-3-yl]urea (PubChem CID 94058385) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 1-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-[(3S)-2-oxoazepan-3-yl]urea.

Molecular Properties

Compound Name1-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-[(3S)-2-oxoazepan-3-yl]urea
PubChem CID94058385
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name1-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-[(3S)-2-oxoazepan-3-yl]urea
SMILESO=C(NC[C@H]1Cc2ccccc2O1)N[C@H]1CCCCNC1=O
InChIInChI=1S/C16H21N3O3/c20-15-13(6-3-4-8-17-15)19-16(21)18-10-12-9-11-5-1-2-7-14(11)22-12/h1-2,5,7,12-13H,3-4,6,8-10H2,(H,17,20)(H2,18,19,21)/t12-,13+/m1/s1
InChIKeyUFRCIQDWHGADMB-OLZOCXBDSA-N
XLogP0.96
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-[(3S)-2-oxoazepan-3-yl]urea with MolForge

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Related Compounds

1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-3-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]urea
CID 97016982
1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea
CID 128935579
3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-oxopropanoic acid
CID 62229922
(2R)-N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide
CID 95132254
4-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid
CID 76937693
1-[(3S)-2-oxoazepan-3-yl]-3-[(2R)-3,3,3-trifluoro-2-phenylpropyl]urea
CID 124618427
1-[(2-methyl-1-benzofuran-3-yl)methyl]-3-[(3R)-2-oxoazepan-3-yl]urea
CID 129398656
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(3S)-2-oxoazepan-3-yl]urea
CID 94058373
1-[(2S)-2-(2,3-dihydroindol-1-yl)propyl]-3-[(3S)-2-oxoazepan-3-yl]urea
CID 94030578
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2,2-diphenylacetamide
CID 71897392
(2R)-2-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-4-hydroxybutanoic acid
CID 107827468
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(3S)-2-oxoazepan-3-yl]urea
CID 94030533

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-[(3S)-2-oxoazepan-3-yl]urea?
The IUPAC name of 1-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-[(3S)-2-oxoazepan-3-yl]urea (CID 94058385) is 1-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-[(3S)-2-oxoazepan-3-yl]urea.
What is the SMILES notation for 1-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-[(3S)-2-oxoazepan-3-yl]urea?
The canonical SMILES for 1-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-[(3S)-2-oxoazepan-3-yl]urea is O=C(NC[C@H]1Cc2ccccc2O1)N[C@H]1CCCCNC1=O.
What is the InChIKey of 1-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-[(3S)-2-oxoazepan-3-yl]urea?
The InChIKey is UFRCIQDWHGADMB-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H21N3O3/c20-15-13(6-3-4-8-17-15)19-16(21)18-10-12-9-11-5-1-2-7-14(11)22-12/h1-2,5,7,12-13H,3-4,6,8-10H2,(H,17,20)(H2,18,19,21)/t12-,13+/m1/s1.
What are the key properties of 1-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-[(3S)-2-oxoazepan-3-yl]urea?
1-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-[(3S)-2-oxoazepan-3-yl]urea has a molecular weight of 303.36 g/mol, XLogP of 0.96, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-[(3S)-2-oxoazepan-3-yl]urea is sourced from PubChem (CID 94058385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).