1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(3S)-3-phenylpyrrolidin-1-yl]ethyl]urea

C21H25N3O3 — CID 125155199

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(3S)-3-phenylpyrrolidin-1-yl]ethyl]urea
SMILESO=C(NCCN1CC[C@@H](c2ccccc2)C1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H25N3O3/c25-21(23-18-6-7-19-20(14-18)27-13-12-26-19)22-9-11-24-10-8-17(15-24)16-4-2-1-3-5-16/h1-7,14,17H,8-13,15H2,(H2,22,23,25)/t17-/m1/s1
InChIKeyCDPGXFDVQDCXFY-QGZVFWFLSA-N
MW367.45 g/mol
LogP3.07
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(3S)-3-phenylpyrrolidin-1-yl]ethyl]urea

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(3S)-3-phenylpyrrolidin-1-yl]ethyl]urea (PubChem CID 125155199) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(3S)-3-phenylpyrrolidin-1-yl]ethyl]urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(3S)-3-phenylpyrrolidin-1-yl]ethyl]urea
PubChem CID125155199
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(3S)-3-phenylpyrrolidin-1-yl]ethyl]urea
SMILESO=C(NCCN1CC[C@@H](c2ccccc2)C1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H25N3O3/c25-21(23-18-6-7-19-20(14-18)27-13-12-26-19)22-9-11-24-10-8-17(15-24)16-4-2-1-3-5-16/h1-7,14,17H,8-13,15H2,(H2,22,23,25)/t17-/m1/s1
InChIKeyCDPGXFDVQDCXFY-QGZVFWFLSA-N
XLogP3.07
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dimethoxyphenyl)-3-[2-[(3R)-3-phenylpyrrolidin-1-yl]ethyl]urea
CID 97453201
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(2R)-2-phenylmorpholin-4-yl]ethyl]oxamide
CID 27557975
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-phenylpyrrolidin-1-yl]propan-1-one
CID 667446
1-(1,3-benzodioxol-5-yl)-3-(2-piperidin-1-ylethyl)urea
CID 6470232
1-(3,4-dichlorophenyl)-3-[3-(4-phenylpiperidin-1-yl)propyl]urea
CID 110173334
1-(1,3-benzodioxol-5-yl)-3-[2-(4-propylpiperazin-1-yl)ethyl]urea
CID 23609356
1-[2-(4-phenylpiperidin-1-yl)ethyl]-3-pyridin-3-ylurea
CID 74231138
2-(4-benzylpiperidin-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide
CID 4824495
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[2-(2-phenylethyl)benzimidazol-1-yl]ethyl]urea
CID 50762211
1-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-3-propylurea
CID 102256223
(NZ)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(3S)-3-phenylpyrrolidin-1-yl]butylidene]hydroxylamine
CID 7367290
1-(2-ethyl-6-methyl-4-pyridinyl)-3-[2-(4-phenylpiperidin-1-yl)ethyl]urea
CID 68689261

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(3S)-3-phenylpyrrolidin-1-yl]ethyl]urea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(3S)-3-phenylpyrrolidin-1-yl]ethyl]urea (CID 125155199) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(3S)-3-phenylpyrrolidin-1-yl]ethyl]urea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(3S)-3-phenylpyrrolidin-1-yl]ethyl]urea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(3S)-3-phenylpyrrolidin-1-yl]ethyl]urea is O=C(NCCN1CC[C@@H](c2ccccc2)C1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(3S)-3-phenylpyrrolidin-1-yl]ethyl]urea?
The InChIKey is CDPGXFDVQDCXFY-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H25N3O3/c25-21(23-18-6-7-19-20(14-18)27-13-12-26-19)22-9-11-24-10-8-17(15-24)16-4-2-1-3-5-16/h1-7,14,17H,8-13,15H2,(H2,22,23,25)/t17-/m1/s1.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(3S)-3-phenylpyrrolidin-1-yl]ethyl]urea?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(3S)-3-phenylpyrrolidin-1-yl]ethyl]urea has a molecular weight of 367.45 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(3S)-3-phenylpyrrolidin-1-yl]ethyl]urea is sourced from PubChem (CID 125155199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).