1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-[(3R)-2,3-dihydro-1-benzofuran-3-yl]urea

C19H20N2O4 — CID 99635705

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-[(3R)-2,3-dihydro-1-benzofuran-3-yl]urea
SMILESO=C(NCc1cccc2c1OCCCO2)N[C@H]1COc2ccccc21
InChIInChI=1S/C19H20N2O4/c22-19(21-15-12-25-16-7-2-1-6-14(15)16)20-11-13-5-3-8-17-18(13)24-10-4-9-23-17/h1-3,5-8,15H,4,9-12H2,(H2,20,21,22)/t15-/m0/s1
InChIKeyTZSAPEMONVOBIU-HNNXBMFYSA-N
MW340.38 g/mol
LogP2.78
Rot. Bonds3

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-[(3R)-2,3-dihydro-1-benzofuran-3-yl]urea

1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-[(3R)-2,3-dihydro-1-benzofuran-3-yl]urea (PubChem CID 99635705) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-[(3R)-2,3-dihydro-1-benzofuran-3-yl]urea.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-[(3R)-2,3-dihydro-1-benzofuran-3-yl]urea
PubChem CID99635705
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-[(3R)-2,3-dihydro-1-benzofuran-3-yl]urea
SMILESO=C(NCc1cccc2c1OCCCO2)N[C@H]1COc2ccccc21
InChIInChI=1S/C19H20N2O4/c22-19(21-15-12-25-16-7-2-1-6-14(15)16)20-11-13-5-3-8-17-18(13)24-10-4-9-23-17/h1-3,5-8,15H,4,9-12H2,(H2,20,21,22)/t15-/m0/s1
InChIKeyTZSAPEMONVOBIU-HNNXBMFYSA-N
XLogP2.78
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2,3-dihydro-1-benzofuran-3-carboxamide
CID 126777115
1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-(3,4-dihydro-1H-isochromen-4-yl)urea
CID 167936355
1-(3,4-dihydro-2H-chromen-4-yl)-3-[(2-fluorophenyl)methyl]urea
CID 110866066
(2S,4S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methylpiperidine-4-carboxamide
CID 120639573
1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea
CID 111618744
1-(2,3-dihydro-1-benzofuran-3-yl)-3-[(5-phenylfuran-2-yl)methyl]urea
CID 71882103
1-(3,4-dihydro-2H-chromen-4-yl)-3-[(1-hydroxycyclohexyl)methyl]urea
CID 110936462
(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-2-phenylacetic acid
CID 120510360
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]methanamine
CID 47038217
(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-2-ol
CID 93187641
1-(2,3-dihydro-1-benzofuran-3-yl)-3-(2-methylsulfanylcyclopentyl)urea
CID 71990385
1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-3-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]urea
CID 97016982

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-[(3R)-2,3-dihydro-1-benzofuran-3-yl]urea?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-[(3R)-2,3-dihydro-1-benzofuran-3-yl]urea (CID 99635705) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-[(3R)-2,3-dihydro-1-benzofuran-3-yl]urea.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-[(3R)-2,3-dihydro-1-benzofuran-3-yl]urea?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-[(3R)-2,3-dihydro-1-benzofuran-3-yl]urea is O=C(NCc1cccc2c1OCCCO2)N[C@H]1COc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-[(3R)-2,3-dihydro-1-benzofuran-3-yl]urea?
The InChIKey is TZSAPEMONVOBIU-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H20N2O4/c22-19(21-15-12-25-16-7-2-1-6-14(15)16)20-11-13-5-3-8-17-18(13)24-10-4-9-23-17/h1-3,5-8,15H,4,9-12H2,(H2,20,21,22)/t15-/m0/s1.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-[(3R)-2,3-dihydro-1-benzofuran-3-yl]urea?
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-[(3R)-2,3-dihydro-1-benzofuran-3-yl]urea has a molecular weight of 340.38 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-[(3R)-2,3-dihydro-1-benzofuran-3-yl]urea is sourced from PubChem (CID 99635705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).