1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-(4-pyrrolidin-1-ylphenyl)urea

C22H25N3O3 — CID 113216057

IUPAC1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-(4-pyrrolidin-1-ylphenyl)urea
SMILESO=C(Nc1ccc(N2CCCC2)cc1)NC1(c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C22H25N3O3/c26-21(23-17-4-6-18(7-5-17)25-11-1-2-12-25)24-22(9-10-22)16-3-8-19-20(15-16)28-14-13-27-19/h3-8,15H,1-2,9-14H2,(H2,23,24,26)
InChIKeyUFLRURGULHNRNZ-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.87
Rot. Bonds4

About 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-(4-pyrrolidin-1-ylphenyl)urea

1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-(4-pyrrolidin-1-ylphenyl)urea (PubChem CID 113216057) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-(4-pyrrolidin-1-ylphenyl)urea.

Molecular Properties

Compound Name1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-(4-pyrrolidin-1-ylphenyl)urea
PubChem CID113216057
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-(4-pyrrolidin-1-ylphenyl)urea
SMILESO=C(Nc1ccc(N2CCCC2)cc1)NC1(c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C22H25N3O3/c26-21(23-17-4-6-18(7-5-17)25-11-1-2-12-25)24-22(9-10-22)16-3-8-19-20(15-16)28-14-13-27-19/h3-8,15H,1-2,9-14H2,(H2,23,24,26)
InChIKeyUFLRURGULHNRNZ-UHFFFAOYSA-N
XLogP3.87
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-(4-fluorophenyl)urea
CID 113216021
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-morpholin-4-ylphenyl)cyclopentane-1-carboxamide
CID 25332750
1-(3,4-difluorophenyl)-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]urea
CID 113216084
N-[4-(azepan-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7582189
1-(3-chloro-4-methoxyphenyl)-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]urea
CID 113216031
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-(2-morpholin-4-ylethyl)urea
CID 113215932
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 113197977
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-(2-methylpyrimidin-4-yl)urea
CID 146138921
4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122023334
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]propanamide
CID 113091236
2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]acetamide
CID 146106549
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]benzamide
CID 113091248

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-(4-pyrrolidin-1-ylphenyl)urea?
The IUPAC name of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-(4-pyrrolidin-1-ylphenyl)urea (CID 113216057) is 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-(4-pyrrolidin-1-ylphenyl)urea.
What is the SMILES notation for 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-(4-pyrrolidin-1-ylphenyl)urea?
The canonical SMILES for 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-(4-pyrrolidin-1-ylphenyl)urea is O=C(Nc1ccc(N2CCCC2)cc1)NC1(c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-(4-pyrrolidin-1-ylphenyl)urea?
The InChIKey is UFLRURGULHNRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c26-21(23-17-4-6-18(7-5-17)25-11-1-2-12-25)24-22(9-10-22)16-3-8-19-20(15-16)28-14-13-27-19/h3-8,15H,1-2,9-14H2,(H2,23,24,26).
What are the key properties of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-(4-pyrrolidin-1-ylphenyl)urea?
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-(4-pyrrolidin-1-ylphenyl)urea has a molecular weight of 379.46 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-(4-pyrrolidin-1-ylphenyl)urea is sourced from PubChem (CID 113216057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).