1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(2R)-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl]ethyl]urea

C19H28N4O4 — CID 97433822

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(2R)-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl]ethyl]urea
SMILESCN(C)CCN1C(=O)CC[C@@H]1CCNC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H28N4O4/c1-22(2)9-10-23-15(4-6-18(23)24)7-8-20-19(25)21-14-3-5-16-17(13-14)27-12-11-26-16/h3,5,13,15H,4,6-12H2,1-2H3,(H2,20,21,25)/t15-/m1/s1
InChIKeyIAMHYXSPEAFQKU-OAHLLOKOSA-N
MW376.46 g/mol
LogP1.52
Rot. Bonds7

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(2R)-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl]ethyl]urea

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(2R)-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl]ethyl]urea (PubChem CID 97433822) has the molecular formula C19H28N4O4 and a molecular weight of 376.46 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(2R)-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl]ethyl]urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(2R)-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl]ethyl]urea
PubChem CID97433822
Molecular FormulaC19H28N4O4
Molecular Weight376.46 g/mol
Exact Mass376.21
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(2R)-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl]ethyl]urea
SMILESCN(C)CCN1C(=O)CC[C@@H]1CCNC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H28N4O4/c1-22(2)9-10-23-15(4-6-18(23)24)7-8-20-19(25)21-14-3-5-16-17(13-14)27-12-11-26-16/h3,5,13,15H,4,6-12H2,1-2H3,(H2,20,21,25)/t15-/m1/s1
InChIKeyIAMHYXSPEAFQKU-OAHLLOKOSA-N
XLogP1.52
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,6-dichloro-N-[2-[(2S)-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl]ethyl]benzamide
CID 125172622
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CID 102256223
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(3S)-3-phenylpyrrolidin-1-yl]ethyl]urea
CID 125155199
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(dimethylamino)ethyl]piperazine-1-carboxamide
CID 113105757
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(S)-ethylsulfinyl]ethyl]urea
CID 95770370
1-butyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea
CID 47103492
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-pentylurea
CID 47132513
1-(1,3-benzodioxol-5-yl)-3-propylurea
CID 58748931
1-(1,3-benzodioxol-5-yl)-3-[2-(4-propylpiperazin-1-yl)ethyl]urea
CID 23609356
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(dimethylamino)ethylamino]propanamide
CID 8891402
1-(1,3-benzodioxol-5-yl)-3-(2-piperidin-1-ylethyl)urea
CID 6470232
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[(2R)-oxolan-2-yl]methyl]urea
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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(2R)-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl]ethyl]urea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(2R)-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl]ethyl]urea (CID 97433822) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(2R)-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl]ethyl]urea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(2R)-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl]ethyl]urea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(2R)-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl]ethyl]urea is CN(C)CCN1C(=O)CC[C@@H]1CCNC(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(2R)-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl]ethyl]urea?
The InChIKey is IAMHYXSPEAFQKU-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H28N4O4/c1-22(2)9-10-23-15(4-6-18(23)24)7-8-20-19(25)21-14-3-5-16-17(13-14)27-12-11-26-16/h3,5,13,15H,4,6-12H2,1-2H3,(H2,20,21,25)/t15-/m1/s1.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(2R)-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl]ethyl]urea?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(2R)-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl]ethyl]urea has a molecular weight of 376.46 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(2R)-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl]ethyl]urea is sourced from PubChem (CID 97433822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).